Safety data sheet documentation for n-hexane (CAS 110-54-3), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H225, H361f, H304, H336). Two options: a working draft sent by e-mail immediately, or a signed card issued within 72 hours of complete input. The item supplied is a document — MolGod.org does not sell, supply or ship chemical substances.
Free, and generated automatically from the sources listed on this page. No person has reviewed it, and it describes the substance in general — not your material, your process or your intended market.
Sezione 9 — proprietà chimico-fisiche: 14 su 22 stabilite.
Mostriamo ciò che è accertato e indichiamo ciò che non lo è. Classificazione e identità sono complete su ogni scheda; è nella sezione 9 che i dati pubblici sono scarsi.
Identità, struttura, proprietà fisiche e chimiche, dati analitici e letteratura — ogni valore con la fonte da cui proviene e la data in cui la fonte è stata consultata. Il record completo si trova nelle sezioni dati più in basso in questa pagina.
Identità CAS · EC · IUPAC · sinonimi · formula molecolare · peso molecolare
Struttura 2D · 3D · SMILES · InChI · InChIKey
Proprietà fisiche punto di fusione · punto di ebollizione · densità · tensione di vapore · solubilità
Proprietà chimiche reattività · stabilità · materiali incompatibili
Dati analitici spettri e metodi, ove disponibili
Riferimenti letteratura, con DOI ove esista
La copertura degli identificativi è indicata come conteggio, non come valutazione di qualità. Indica quanto questa sostanza sia ben caratterizzata nei dati pubblici — una domanda diversa da quanto sia buona, e più utile quando si deve decidere se la documentazione che la accompagna è difendibile.
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Documentazione disponibile per questa sostanza: scheda di dati di sicurezza · etichetta CLP · certificato di analisi su richiesta · specifica. Lingue: la lingua ufficiale del tuo mercato di destinazione, prodotta per ogni scheda.
Grado, purezza, forma fisica, confezionamento, ordine minimo e tempi di consegna non sono indicati, perché MolGod non fornisce il materiale — sono informazioni relative a un venditore, e in questa pagina non c’è alcun venditore. Compaiono negli shop che realizziamo per i fornitori, dove qualcuno può risponderne.
Cosa verifica un responsabile della conformità e dove si trova nel documento. I valori sono nelle sezioni normative più in basso.
Classificazione voce armonizzata con numero indice, ove esista; autoclassificazione mostrata separatamente e contrassegnata, mai unita
Indicazioni di pericolo il testo ufficiale, nella lingua della pagina
Consigli di prudenza consigli combinati riprodotti per intero, mai separati
Pittogrammi e avvertenza
Stato negli inventari per giurisdizione, ciascuno indicato singolarmente
Restrizioni voce e ambito, ove applicabile
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Elenco delle sostanze candidate stato e obbligo nella catena di approvvigionamento che ne deriva
Trasporto voce per modalità — strada, mare, aria
Valori limite di esposizione per paese, ciascuno con l’atto da cui deriva
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Una scheda di dati di sicurezza digitale in PDF, nella struttura in sedici sezioni dell'allegato II di REACH (regolamento 1907/2006).
Identificazione della sostanza, classificazione dei pericoli, informazioni chimico-fisiche, tossicologiche ed ecologiche e riferimenti normativi.
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Un numero di versione, una data di compilazione e la fonte di ogni valore che ne ha una.
Consegna via e-mail. Nessuna spedizione.
Cosa non è
Non una sostanza chimica, non un campione, né alcun bene fisico.
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Cosa contiene il pacchetto per l’acquirente
Tutto ciò che il tuo responsabile della conformità chiederà, in un unico file.
La pagina prodotto in PDF — il record così come pubblicato, affinché ciò che inoltri corrisponda a ciò che leggi.
La scheda di dati di sicurezza al tuo livello di accesso — sedici sezioni nell’ordine stabilito dall’allegato II del regolamento REACH, per questa sostanza, nella lingua che selezioni.
Il layout dell’etichetta CLP — generato dalla stessa classificazione della scheda, così i due non possono essere in contrasto.
La specifica, e il certificato di analisi ove esistano dati di lotto.
sources.txt — ogni citazione con la data in cui è stata consultata.
Un elenco esplicito di ciò che non siamo riusciti ad accertare — campi contrassegnati come non disponibili anziché riempiti con una stima. È la parte onesta del documento e non la nascondiamo in una nota a piè di pagina.
Il tuo acquirente europeo inoltrerà questo materiale a qualcuno che non era presente alla call. Il pacchetto esiste perché ciò che inoltra sia completo, autoesplicativo e tracciabile — anziché quattro allegati e una frase che inizia con “Credo che sia tutto”.
Questi cambiano la lingua di questa pagina. Single substances. Mixtures on enquiry. One document, one language — additional languages are priced separately. Every version, including the Chinese one, is written to EU law — (EC) No 1907/2006 (REACH) Annex II and (EU) 2020/878 — and translated from it. The Chinese version is a reference translation, not a legally valid document for the Chinese market: an SDS for China must be compiled separately to GB/T 16483 and GB/T 17519.
Modello 3D Hexane, CAS 110-54-3, formula molecolare C6H14, massa molare 86.18 g/mol
Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.
📊 Dati chimico-fisici — CAS 110-54-3
📊Proprietà fisico-chimiche
Riferimento rapido
Formula:C6H14
MW:86.18 g/mol
CAS:110-54-3
Aspetto:Liquido
Odore:Odore simile a benzina
Proprietà dettagliate
Integrazione della tabella «Proprietà fisico-chimiche (database)» qui sotto — i valori già mostrati non vengono ripetuti.
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗
si applica a: Punto di fusione · Punto di ebollizione · Densità (ρ)
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
si applica a: Punto di fusione · Punto di ebollizione
Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗
si applica a: logP (ottanolo/acqua)
I valori fisico-chimici provengono da fonti indipendenti e sottoposte a revisione paritaria elencate sopra.
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
si applica a: Formula molecolare · Peso molecolare · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗
si applica a: Punto di fusione · Punto di ebollizione · Densità
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
si applica a: Punto di fusione · Punto di ebollizione
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-02
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
db:Europe PMC
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178 →
db:Europe PMC
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 →
db:Europe PMC
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 →
db:Europe PMC
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w →
db:Europe PMC
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 →
db:Europe PMC
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g →
db:Europe PMC
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 →
db:Europe PMC
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g →
db:Europe PMC
et al.. (2025). "High-Pressure Phase Behavior of α-Olefin + n-Hexane + Ethylene/1-Octene Copolymer Systems: Experimental Study and Modeling.". https://doi.org/10.3390/polym18010064 →
db:Europe PMC
et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 →
db:openalex
Aleksandr Denisenko, Pavel Garbuz, Nataliya M. Voloshchuk et al.. (2023). "2-Oxabicyclo[2.1.1]hexanes as saturated bioisosteres of the ortho-substituted phenyl ring". Nature Chemistry. https://doi.org/10.1038/s41557-023-01222-0 →
db:openalex
Christian Cravotto, Anne‐Sylvie Fabiano‐Tixier, Ombéline Claux et al.. (2022). "Towards Substitution of Hexane as Extraction Solvent of Food Products and Ingredients with No Regrets". Foods. https://doi.org/10.3390/foods11213412 →
db:pubmed
Api AM, Belsito D, Botelho D et al.. (2022). "RIFM fragrance ingredient safety assessment, n-hexane, CAS Registry Number 110-54-3.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2022.112973 →
db:openalex
Van‐Dung Mai, Sera Shin, Dai-Soo Lee et al.. (2019). "Thermal Healing, Reshaping and Ecofriendly Recycling of Epoxy Resin Crosslinked with Schiff Base of Vanillin and Hexane-1,6-Diamine". Polymers. https://doi.org/10.3390/polym11020293 →
db:openalex
Songjie Yu, Adam Noble, Robin B. Bedford et al.. (2019). "Methylenespiro[2.3]hexanes via Nickel-Catalyzed Cyclopropanations with [1.1.1]Propellane". Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b10689 →
db:openalex
Jana Pastvová, Dalibor Kaucký, Jaroslava Morávková et al.. (2017). "Effect of Enhanced Accessibility of Acid Sites in Micromesoporous Mordenite Zeolites on Hydroisomerization of n-Hexane". ACS Catalysis. https://doi.org/10.1021/acscatal.7b01696 →
db:openalex
Daniel A. Paterson, Min Gao, Young‐Ki Kim et al.. (2016). "Understanding the twist-bend nematic phase: the characterisation of 1-(4-cyanobiphenyl-4′-yloxy)-6-(4-cyanobiphenyl-4′-yl)hexane (CB6OCB) and comparison with CB7CB". Soft Matter. https://doi.org/10.1039/c6sm00537c →
db:openalex
Hiroki Konno, Takuya Okamura, Takahito Kawahara et al.. (2012). "Kinetics of n-hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime". Chemical Engineering Journal. https://doi.org/10.1016/j.cej.2012.06.157 →
db:openalex
June Dunnuck. (1991). "NTP technical report on the toxicity studies of of n-Hexane in B6C3F1 Mice (Inhalation Studies) (CAS No. 110-54-3).". PubMed.
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO — norma nazionale, Polonia); trasporto di merci pericolose (ADR/RID/IMDG). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometrico
🧪 Dati chimici
Numero CAS
110-54-3
Formula molecolare
C6H14
Massa molare
86.18 g/mol
Nome IUPAC (EN)
hexane
SMILES
CCCCCC
InChIKey
VLKZOEOYAKHREP-UHFFFAOYSA-N
📚 Related literature (20 articoli)
Matched automatically from public bibliographic databases by text similarity. Not curated for this substance, and not part of the safety data sheet.
Api AM, Belsito D, Botelho D et al. · (2022) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
si applica a: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗
si applica a: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗
si applica a: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗
si applica a: ChemSpider
📡 Spettroscopia — CAS 110-54-3
NMR spectroscopy — source records
Earlier NMR results on this page remain available: Live Spectra (NMRShiftDB card) and NMR Predictor (literature table).
Structure identity: VLKZOEOYAKHREP-UHFFFAOYSA-N
For each record: MolGod’s status line, then the source record (as retrieved by MolGod), then MolGod’s own checks.
NMR deposited as experimental — measurement details incomplete
The source lists these spectra as experimental but does not report all measurement details; each spectrum states what is missing. Chemical shifts below come from the source record and are not reconstructed.
¹³C NMR
¹³C NMR — Experimental (measured); not reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:10038352
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
13.5
C5 C6
Q
group
22.7
C3 C4
T
group
31.7
C1 C2
T
group
Values taken by the source from a reference book (secondary source).
Source
nmrshiftdb2
Spectrum ID
10038352
Solvent
not reported by the source
Temperature (K)
not reported by the source
Frequency (MHz)
not reported by the source
Publication
New York Thieme Verlag Stefan Berger; S. Braun; H.-O. Kalinowski 13-C-NMR-Spektroskopie 1984
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:10Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 3
Calculated / predicted NMR — not experimental measurements
Values below are calculated, not measured.
¹³C NMR
¹³C NMR — Predicted by ACD/Labs C+H NMR Predictors and DB, 2020.1.0 (calculated, not measured) — nmrshiftdb2:spectrum:60021532
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
14.17
C5 C6
Q
group
22.99
C3 C4
T
group
32.19
C1 C2
T
group
Source
nmrshiftdb2
Spectrum ID
60021532
Solvent
not reported by the source
Temperature (K)
not reported by the source
Frequency (MHz)
not reported by the source
Publication
not reported by the source
Method
Source method: ACD/Labs C+H NMR Predictors and DB, 2020.1.0 (calculated)
Retrieved
2026-09-30T01:44:10Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 3
¹³C NMR — Predicted by HOSE code using nmrshiftdb2 data (calculated, not measured) — nmrshiftdb2:spectrum:70167860
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
13.5
C5 C6
Q
group
22.7
C3 C4
T
group
31.7
C1 C2
T
group
Source
nmrshiftdb2
Spectrum ID
70167860
Solvent
not reported by the source
Temperature (K)
not reported by the source
Frequency (MHz)
not reported by the source
Publication
not reported by the source
Method
Source method: HOSE code using nmrshiftdb2 data (calculated)
Retrieved
2026-09-30T01:44:10Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 3
¹H NMR
No source record listed in this panel (NOT_FOUND).
Symmetry-equivalent atom groups (MolGod, from the three-dimensional structure)
National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
📊Banche dati di spettri spettroscopici — dati inline9 sources
Gli spettri vengono recuperati su richiesta da 9 fonti. Ogni spettro viene salvato nel nostro database — l'apertura successiva = zero richieste all'API esterna. Scarica JCAMP-DX / CSV / PNG per ogni spettro senza dover cercare.
Type of data: Predicted (calculated by nmrshiftdb2, not measured) — inferred: the source file carries no deposited measurement Basis: the file returned by the NMRShiftDB search-or-predict service is a JCAMP-DX LINK block with spectrometer frequency 0, and its values match no deposited NMRShiftDB spectrum of this compound on record at MolGod.
⏳ Caricamento…
▶ Clicca per caricare lo spettro
🔗 Source
About the downloads (Type of data: Predicted (calculated by nmrshiftdb2, not measured) — inferred: the source file carries no deposited measurement) JCAMP: the NMRShiftDB file as received (JCAMP-DX 5.01 text). It is a peak list: chemical shift in ppm. MolGod adds header lines stating the type of data; the values are unchanged. CSV: the same peak list in two columns. The second column repeats the shift value; it is not a signal intensity. Lines starting with # state the type of data. PNG: a picture of the plot above, with the type of data written on it. Use: where signals are expected or were reported (chemical shift positions). Not included or guaranteed: intensities, multiplicities, coupling constants, line shapes, and solvent or temperature unless stated. A predicted list is not a measurement and cannot serve as a reference spectrum for identity or purity testing. Downloads become active after Show.
I dati vengono scaricati una sola volta (parser JCAMP-DX) e salvati nel database locale del plugin. Nessun download duplicato, nessuna query a NIST alle aperture successive. Licenze rispettate (vengono pubblicati solo un deep link e una visualizzazione propria).
Dati recuperati in tempo reale da più fonti (priority-chain). JCAMP-DX / CSV / PNG disponibili per il download sotto ogni spettro.
IR — infrarosso in trasformata di Fourier
Caricamento IR — infrarosso in trasformata di Fourier…
MS — spettrometria di massa (EI 70eV)
Caricamento MS — spettrometria di massa (EI 70eV)…
NMR — literature reference values (tabulated)
Valori di riferimento tabulati (1H e 13C) per il CAS 110-54-3. Fonti bibliografiche: Gottlieb 1997, Pretsch 2009, Silverstein 2014.
Dati di riferimento dalla letteratura. Verificare con uno spettro di riferimento prima dell'uso analitico.
1H NMR (CDCl3)
δ (ppm)
Molteplicità
Integrazione
J (Hz)
Assegnazione
1.26
m
8
—
CH2 (C2,3,4,5)
0.88
t
6
6.8
CH3 (C1,6)
Fonte dei dati: Gottlieb 1997
Type of data: values cited from Gottlieb 1997; the record does not state whether each value was measured or calculated (may be measured or calculated).
13C NMR (CDCl3)
δ (ppm)
Molteplicità
Integrazione
J (Hz)
Assegnazione
31.60
s
—
—
C-2,5
22.70
s
—
—
C-3,4
14.10
s
—
—
CH3 (C1,6)
Fonte dei dati: Gottlieb 1997
Type of data: values cited from Gottlieb 1997; the record does not state whether each value was measured or calculated (may be measured or calculated).
Bibliografia (Chicago autore-data)
Aue, W. P., E. Bartholdi, and R. R. Ernst. 1976. "Two-Dimensional Spectroscopy. Application to Nuclear Magnetic Resonance." Journal of Chemical Physics 64 (5): 2229–2246. [DOI]
Bodenhausen, Geoffrey, and D. J. Ruben. 1980. "Natural Abundance Nitrogen-15 NMR by Enhanced Heteronuclear Spectroscopy." Chemical Physics Letters 69 (1): 185–189.
Bax, Ad, and Donald G. Davis. 1985. "MLEV-17-Based Two-Dimensional Homonuclear Magnetization Transfer Spectroscopy." Journal of Magnetic Resonance 65 (2): 355–360.
Gottlieb, Hugo E., Vadim Kotlyar, and Abraham Nudelman. 1997. "NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities." Journal of Organic Chemistry 62 (21): 7512–7515. [DOI]
Harris, Robin K., Edwin D. Becker, Sonia M. Cabral de Menezes, Pierre Granger, Roy E. Hoffman, and Kurt W. Zilm. 2008. "Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)." Pure and Applied Chemistry 80 (1): 59–84. [DOI]
Fulmer, Gregory R., Alexander J. M. Miller, Nathaniel H. Sherden, Hugo E. Gottlieb, Abraham Nudelman, Brian M. Rosen, Virgil Percec, and Paul J. Chirik. 2010. "NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities." Organometallics 29 (9): 2176–2179. [DOI]
Levitt, Malcolm H. 2008. Spin Dynamics: Basics of Nuclear Magnetic Resonance. 2nd ed. Chichester: Wiley. ISBN 978-0-470-51117-6
Friebolin, Horst. 2010. Basic One- and Two-Dimensional NMR Spectroscopy. 5th ed. Weinheim: Wiley-VCH. ISBN 978-3-527-32782-9
Berger, Stefan, and Siegmar Braun. 2004. 200 and More NMR Experiments: A Practical Course. Weinheim: Wiley-VCH. ISBN 978-3-527-31067-8
Sanders, Jeremy K. M., and Brian K. Hunter. 1993. Modern NMR Spectroscopy: A Guide for Chemists. 2nd ed. Oxford: Oxford University Press. ISBN 978-0-19-855514-8
Bovey, Frank A., and Peter A. Mirau. 1996. Nuclear Magnetic Resonance Spectroscopy. 2nd ed. San Diego: Academic Press. ISBN 978-0-12-119765-8
Becker, Edwin D. 2000. High Resolution NMR: Theory and Chemical Applications. 3rd ed. San Diego: Academic Press. ISBN 978-0-12-084660-9
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. Organic Structures from Spectra. 5th ed. Chichester: Wiley. ISBN 978-1-118-32498-1
🧮 Confronto DFT vs esperimento (IR)
Sovrapposizione dello spettro sperimentale IR su quello calcolato teoricamente con il metodo B3LYP/6-31G* (fattore di scala 0.9614, Scott & Radom 1996).
Sperimentale DFT (teorico)
Dati teorici completi (geometria, frequenze): NIST CCCBDB ↗
📚 Bibliografia (Chicago)
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Definizione del funzionale B3LYP.
Scott, Anthony P., and Leo Radom. 1996. "Harmonic Vibrational Frequencies: An Evaluation of Hartree–Fock, Møller–Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors." Journal of Physical Chemistry 100 (41): 16502–16513. Fattori di scala per DFT (ad es. 0.9614 per B3LYP/6-31G*).
Merrick, Jeffrey P., Damian Moran, and Leo Radom. 2007. "An Evaluation of Harmonic Vibrational Frequency Scale Factors." Journal of Physical Chemistry A 111 (45): 11683–11700. Aggiornamento di Scott & Radom — fattori di scala per i funzionali DFT più recenti.
Lee, Chengteh, Weitao Yang, and Robert G. Parr. 1988. "Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density." Physical Review B 37 (2): 785–789. Correlazione LYP — integra Becke 1993 per B3LYP.
Hehre, Warren J., Robert Ditchfield, and John A. Pople. 1972. "Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets." Journal of Chemical Physics 56 (5): 2257–2261. Definizione del set di base 6-31G* (split-valence + polarizzazione).
Johnson, Russell D., III, ed. 2022. "NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)." NIST Standard Reference Database 101, Release 22. https://cccbdb.nist.gov. Benchmark per i valori teorici — link di fallback nel widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. Manuale sui metodi DFT e sul calcolo delle frequenze vibrazionali.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Modern computational chemistry — set di base + metodi per gli spettri vibrazionali.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. Guida pratica a Gaussian — IR + Raman + NMR con DFT.
🎓 Guida all'interpretazione degli spettri (per studenti)
Spiegazioni di ogni banda dello spettro — perché compare dove compare e che cosa indica sulla struttura.
IR (infrarosso) (3 picchi)
Lo spettro IR (infrarosso) contiene 3 bande identificate strutturalmente (su 4 rilevate in totale: 1 al di fuori degli intervalli riconosciuti). L'analisi seguente spiega che cosa significa ciascuna dal punto di vista strutturale e perché compare in quell'intervallo.
C–H bend (CH3, CH2 — methyl/methylene)CH3/CH2● high
La banda "C–H bend (CH3, CH2 — methyl/methylene)" compare nei casi: 1,466.0 cm⁻¹ (debole (w)), 2,882.0 cm⁻¹ (media (m)), 2,938.0 cm⁻¹ (forte (s)). È lo stretching dei legami C–H alifatici sp³. Presente praticamente in ogni composto organico con una catena alchilica.
📚 Bibliografia (Chicago)
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. Manuale di raccolta di esercizi per studenti (complemento alla guida di interpretazione).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. Un classico dell'interpretazione narrativa degli spettri — spiega "perché il picco è qui".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. Un flusso di lavoro per l'interpretazione strutturale multiparametrica.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Meccanismi di frammentazione MS — riarrangiamento di McLafferty, m/z 29 = CHO.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University. https://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/spectro.htm. Una guida didattica aperta a IR/NMR/MS/UV — ideale per spiegare i gruppi funzionali.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. Il manuale tedesco standard di interpretazione degli spettri.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. Un eserciziario con narrazioni interpretative integrate.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. Un manuale completo di interpretazione degli spettri IR/NMR/MS/UV.
📈 Spettro di massa (di riferimento)
EI
43
100%
57
64%
86
23%
41
22%
27
20%
29
17%
Confronta il tuo spettro:
Identificazione dello spettro MS
Incolla i dati MSP o carica un file .msp / .jdx
🔎 Ricerca per spettro (JCAMP-DX)
Carica un file JCAMP-DX (.jdx, .dx, .jcm) — il sistema calcolerà la similarità del coseno rispetto a tutti gli spettri nel database e mostrerà le TOP 10 corrispondenze.
📚 Bibliografia (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. Una libreria MS di riferimento (~775k spettri).
Stein, Stephen E., and Donald R. Scott. 1994. "Optimization and Testing of Mass Spectral Library Search Algorithms for Compound Identification." Journal of the American Society for Mass Spectrometry 5 (9): 859–866. L'algoritmo cosine + dot-product di NIST MS Search.
McDonald, Robert S., and Paul A. Wilks Jr. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. La specifica JCAMP-DX (estesa alla 5.01 per NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Matching per similarità coseno e frammentazione MS — la base dell'algoritmo di ricerca.
Sumner, Lloyd W., Alexander Amberg, Dave Barrett, Michael H. Beale, Richard Beger, Clare A. Daykin, Teresa W.-M. Fan, et al. 2007. "Proposed Minimum Reporting Standards for Chemical Analysis." Metabolomics 3 (3): 211–221. MSI Level 1-4 — standard del livello di confidenza della corrispondenza spettrale.
Stein, Stephen E. 1999. "An Integrated Method for Spectrum Extraction and Compound Identification from Gas Chromatography/Mass Spectrometry Data." Journal of the American Society for Mass Spectrometry 10 (8): 770–781. L'algoritmo AMDIS — deconvoluzione + library match (NIST).
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. Voci enciclopediche sullo spectral library searching.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR e il formato JCAMP-DX per gli spettri di trasmissione.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principi del library matching IR/Raman e del preprocessing dei picchi.
Proprietà strutturali
Caricamento dei dati strutturali...
❓ Domande frequenti (3)
What is 110-54-3?
110-54-3 (CAS 110-54-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile?
What is the CAS number of 110-54-3?
The CAS number for 110-54-3 is 110-54-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile?
How should 110-54-3 be stored?
110-54-3 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Utile?
➕ Suggerisci una domanda
Scarica i file di struttura
File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity
c (mol/L) = (g/L) / MW
±0.1% (depends on MW precision)
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity
c (mol/L) = mmol/L × 10⁻³
Exact
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin
T(K) = t(°C) + 273.15
±0.01 K (ITS-90 scale)
BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit
T(°F) = T(°C) × 9/5 + 32
±0.1 °F
Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity
c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL
±0.1% when ρ known to 3 decimals
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografia (8 fonti autorevoli)
Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008 → Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7 → Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗ → International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗ → General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗ → Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010 → Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook → Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5 → Historical predecessor of IUPAC Green Book
Strutture molecolari simili
Caricamento di strutture simili...
🧪 Procedura guidata di preparazione della soluzione WIZARD
🔬Guida al controllo della purezzaControllo qualità
Verifica la purezza del reagente utilizzando metodi analitici standardizzati. Seleziona un metodo di analisi qui sotto e inserisci i risultati delle misurazioni per il calcolo automatico.
🛡️ Sicurezza — CAS 110-54-3
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.
Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).
⚠️ Pericolo (Danger)
🔥GHS02Infiammabile❗GHS07Irritante / nocivo🫁GHS08Pericolo per la salute🐟GHS09Pericolo per l'ambiente
🚨 Indicazioni di pericolo (H)
H225 — Liquido e vapori facilmente infiammabili.
H361f — Sospettato di nuocere alla fertilità.
H304 — Può essere letale in caso di ingestione e di penetrazione nelle vie respiratorie.
H336 — Può provocare sonnolenza o vertigini.
H373 — Può provocare danni agli organi in caso di esposizione prolungata o ripetuta.
H315 — Provoca irritazione cutanea.
H411 — Tossico per gli organismi acquatici con effetti di lunga durata.
🛡 Consigli di prudenza (P)
P203 — Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.
✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 601-037-00-0.
Riferimento (Chicago): European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.
☢️ Dati tossicologici (IARC + EPA CTX)
🧬 Classificazione di cancerogenicità IARC
Classificazione IARC:
Nessuna voce IARC individuale per questo CAS
Nessuna monografia IARC separata negli elenchi verificati — questo NON è una conferma dell'assenza di cancerogenicità. Verificare la classificazione CLP/GHS (sezione CMR / GHS).
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178 [DOI]
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI]
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI]
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI]
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI]
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI]
et al.. (2025). "High-Pressure Phase Behavior of α-Olefin + n-Hexane + Ethylene/1-Octene Copolymer Systems: Experimental Study and Modeling.". https://doi.org/10.3390/polym18010064 [DOI]
et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 [DOI]
Aleksandr Denisenko, Pavel Garbuz, Nataliya M. Voloshchuk et al.. (2023). "2-Oxabicyclo[2.1.1]hexanes as saturated bioisosteres of the ortho-substituted phenyl ring". Nature Chemistry. https://doi.org/10.1038/s41557-023-01222-0 [DOI]
Christian Cravotto, Anne‐Sylvie Fabiano‐Tixier, Ombéline Claux et al.. (2022). "Towards Substitution of Hexane as Extraction Solvent of Food Products and Ingredients with No Regrets". Foods. https://doi.org/10.3390/foods11213412 [DOI]
Api AM, Belsito D, Botelho D et al.. (2022). "RIFM fragrance ingredient safety assessment, n-hexane, CAS Registry Number 110-54-3.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2022.112973 [DOI]
Van‐Dung Mai, Sera Shin, Dai-Soo Lee et al.. (2019). "Thermal Healing, Reshaping and Ecofriendly Recycling of Epoxy Resin Crosslinked with Schiff Base of Vanillin and Hexane-1,6-Diamine". Polymers. https://doi.org/10.3390/polym11020293 [DOI]
Songjie Yu, Adam Noble, Robin B. Bedford et al.. (2019). "Methylenespiro[2.3]hexanes via Nickel-Catalyzed Cyclopropanations with [1.1.1]Propellane". Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b10689 [DOI]
🚨 Procedura di emergenza — sversamento di sostanze chimicheInfiammabile
CAS 110-54-3GHS:H225H361fH304H373H315H336H411💨 Ventilation
🥽 PPE — Dispositivi di protezione individuale
Occhiali protettivi:Sì
Tuta:indumenti antistatici
Protezione delle vie respiratorie:filtro tipo A2 (vapori organici) — EN 14387:2004+A1:2008
📦 Piccolo sversamento (<1L) — assorbente: assorbente non combustibile (vermiculite, terra di diatomee)
⚠️ Procedura GENERICA derivata dalla classificazione GHS (nessun dato curato per questo CAS). Attenersi sempre alla Scheda di Dati di Sicurezza (SDS) aggiornata del fornitore.
1. Rimuovere le fonti di accensione; divieto di scintille e fiamme libere.
2. Ventilare per disperdere i vapori; utilizzare utensili antiscintilla messi a terra.
3. Coprire con un assorbente non combustibile; raccogliere in un contenitore ventilato / UN.
4. Lavare l'area con acqua; trattare i residui e l'assorbente come rifiuti pericolosi.
Proprietà aggiuntive da GHS:
• pericolo per la salute (CMR / STOT / aspirazione) — ridurre al minimo l'esposizione
• irritante — evitare il contatto con pelle/occhi e l'inalazione della polvere
• pericoloso per l'ambiente — impedire l'ingresso in fognature, suolo e acque
🛢️ Grande sversamento (>1L) ⚠️ Materiale pericoloso
1. Evacuare; eliminare tutte le fonti di accensione, monitorare la concentrazione dei vapori (LEL).
2. DPI antistatici completi; attrezzatura antiscintilla. Estinzione: schiuma/polvere/CO2 — NON getto d'acqua.
3. Raccogliere meccanicamente in un contenitore UN etichettato; consegnare a un'azienda autorizzata (BDO — norma nazionale, Polonia).
4. Segnala l'incidente secondo la procedura di sicurezza sul lavoro; in caso di rilascio nell'ambiente, notifica WIOŚ (norma nazionale — Polonia).
🩹 Primo soccorso
🧴 Pelle
1. Togliere gli indumenti contaminati.
2. Risciacquare la pelle con abbondante acqua per ≥15 min.
3. La sostanza può essere assorbita attraverso la pelle — osservare i sintomi / consultare un medico.
👁️ Occhi
1. Risciacquare con acqua per ≥15 min tenendo le palpebre aperte; rimuovere le lenti a contatto.
2. Consultare un oculista se l'irritazione persiste.
🫁 Inalazione
1. Portare all'aria aperta, in posizione confortevole.
2. In caso di difficoltà respiratorie — ossigeno / medico.
🍽️ Ingestione
1. Sciacquare la bocca con acqua; NON indurre il vomito.
2. Centro Antiveleni (Polonia): +48 42 631 47 24.
🌍 Ambiente:
Acqua: Alta; Suolo: Media; ❌ Non immettere nella rete fognaria; Codice rifiuto: 16 05 06*
European Chemicals Agency (ECHA). 2020. Guidance on the Compilation of Safety Data Sheets — Section 6: Accidental Release Measures. ECHA.
[link ↗]
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 (CLP) — Hazard classes and H-statements. Official Journal of the European Union L 353.
[link ↗]
National Institute for Occupational Safety and Health (NIOSH). 2023. Pocket Guide to Chemical Hazards — NIOSH Pocket Guide to Chemical Hazards. CDC.
[link ↗]
U.S. Occupational Safety and Health Administration. 2024. 29 CFR 1910.120 — Hazardous Waste Operations and Emergency Response (HAZWOPER). U.S. Code of Federal Regulations.
[link ↗]
National Fire Protection Association. 2018. NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents. NFPA.
[link ↗]
European Parliament and Council. 2012. Directive 2012/18/EU on the Control of Major-Accident Hazards Involving Dangerous Substances (Seveso III). Official Journal of the European Union L 197: 1–37.
[link ↗]
U.S. National Institute for Occupational Safety and Health. 2024. NIOSH Pocket Guide to Chemical Hazards. Centers for Disease Control and Prevention.
[link ↗]
European Chemicals Agency. 2020. Guidance on the Compilation of Safety Data Sheets (SDS), Version 3.1. ECHA.
[link ↗]
Fonti: Classificazione GHS/CLP (PubChem/SDS) — fallback generico · ECHA Guidance on SDS (sez. 6) · NIOSH Pocket Guide.
Dati indicativi — in situazione di emergenza applicare sempre le istruzioni del fornitore + le normative locali di sicurezza e salute sul lavoro.
🔥 Guida visiva ai DPI (dispositivi di protezione individuale)Infiammabile
🧤 Guanti
Nitrile (resistente agli agenti chimici + ESD) >0.2 mm EN 374-1 + EN 16350 (ESD)
NO lattice (elettricità statica); senza elementi metallici
👁️ Occhiali / occhiali a maschera
EN 166 B
Protezione standard contro gli schizzi
🥼 Camice / tuta
Camice da laboratorio ESD (antistatico, cotone 100% o Nomex) EN 1149-5 (ESD) + EN ISO 11612 (limited flame spread)
Nessun tessuto sintetico (nylon, poliestere) — fusione in caso di incendio
💨 Ventilation
6 ACH(air changes/hour) Ventilazione zona ATEX 1/2 + 6 ACH
European Committee for Standardization (CEN). 2016. EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks. CEN, Brussels. EN 374-1:2016. [link ↗] — Classificazione dei guanti resistenti agli agenti chimici tipo A/B/C; test di permeazione JKLPT
European Committee for Standardization (CEN). 2001. EN 166:2001 — Personal eye-protection — Specifications. CEN, Brussels. EN 166:2001. [link ↗] — Marcature: B = energia d'impatto media, T = temp. estreme, 9 = metalli fusi e corpi solidi
European Committee for Standardization (CEN). 2009. EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections. CEN, Brussels. EN 14605:2009. [link ↗] — Protezione Type 3 (jet-tight) e Type 4 (spray-tight) contro le sostanze chimiche liquide
National Institute for Occupational Safety and Health (NIOSH). 2017. Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide. U.S. Department of Health & Human Services / CDC. [link ↗] — Guida pratica alla scelta del CPC per sostanza e scenario di esposizione
Occupational Safety and Health Administration (OSHA). 2011. Personal Protective Equipment — General requirements. U.S. Department of Labor — 29 CFR 1910.132. 29 CFR 1910.132. [link ↗] — Il datore di lavoro deve garantire DPI + formazione + valutazione dei rischi documentata per iscritto
📋 Conformità normativa (checklist di conformità)Infiammabile2 richiesto7 voci
ℹ️ Lista di controllo degli obblighi normativi per CAS 110-54-3.
Stato basato su: ADR 2025 (Tabella A), REACH Allegato XVII, CLP Allegato VI (classificazione armonizzata), hazard class da m14-spill DB, SVHC, GIS e NDS PL. Principio: assenza di dati = assenza di affermazione (NON dichiariamo 'assenza di restrizioni' senza base).
✅SDS (Scheda di Dati di Sicurezza) disponibilesoddisfatto
Come garantire la conformità: Requisito: SDS aggiornata conforme al Reg. 1907/2006 (REACH) allegato II, formato a 16 sezioni.
Base giuridica: Regolamento (CE) n. 1907/2006 (REACH) art. 31 + allegato II
Come garantire la conformità: L'etichetta deve contenere: pittogrammi GHS, avvertenza (Pericolo/Attenzione), indicazioni di pericolo H e consigli di prudenza P, dati del produttore. Obbligatorio dal 2010 (sostanze) e dal 2015 (miscele). Per questa sostanza si applica la CLASSIFICAZIONE ARMONIZZATA (CLP all. VI) — vedi sotto; prevale sull'autoclassificazione.
Base giuridica: Regolamento (CE) n. 1272/2008 (CLP) artt. 17-33 + allegato VI (classificazione armonizzata)
Classificazione armonizzata (CLP All. VI): Flam. Liq. 2, Repr. 2, Asp. Tox. 1, STOT SE 3, STOT RE 2, Skin Irrit. 2, Aquatic Chronic 2 — H225, H361f, H304, H336, H373 (nervous system), H315, H411, H373 · Index 601-037-00-0
Come garantire la conformità: Trasporto su strada conforme all'ADR 2025: Classe 3, UN 1208, PG II. Richiesti: certificato di consulente DGSA, etichette di classe + UN, documenti di trasporto, imballaggio conforme al Cap. 6.
Base giuridica: Accordo europeo ADR 2025 + legge polacca del 19 agosto 2011 sul trasporto di merci pericolose Norme nazionali — Polonia
Come garantire la conformità: Gli importatori/produttori ≥1 tonnellata/anno devono registrare la sostanza presso l'ECHA (dossier tecnico + Chemical Safety Report se ≥10 t). Consultare ECHA Annex VI / registered substances list.
Base giuridica: Regolamento (CE) n. 1907/2006 (REACH) artt. 5-22
Come garantire la conformità: Stato SVHC non verificato nel set di dati disponibile — verificare l'elenco aggiornato delle sostanze candidate ECHA; non presumere l'assenza di una voce.
⚪REACH Allegato XVII (restrizioni all'uso/commercializzazione)non applicabile
Come garantire la conformità: Verificato rispetto alla classificazione armonizzata (CLP allegato VI): la sostanza non ha una classificazione CMR di categoria 1A/1B, quindi NON è soggetta al divieto generale di vendita al pubblico di cui alle voci 28–30 dell'allegato XVII. ATTENZIONE: le voci specifiche (non CMR) dell'allegato XVII non sono coperte dal dataset MOL-GOD (dataset incompleto) — in caso di dubbio, consultare l'allegato XVII consolidato sul sito dell'ECHA.
Base giuridica: Regolamento (CE) n. 1907/2006 (REACH) allegato XVII — restrizioni in materia di fabbricazione, immissione sul mercato e uso
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — Classificazione, etichettatura e imballaggio delle sostanze + miscele (implementazione GHS nell'UE)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registrazione, valutazione e autorizzazione delle sostanze chimiche; SVHC; SDS Allegato II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. Norme nazionali — Polonia[link ↗] — NDS e NDSCh per circa 600 sostanze chimiche — limiti polacchi attuali di esposizione professionale
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — Accordo internazionale sul trasporto su strada di merci pericolose — numeri UN, classi, imballaggi
📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources
Riferimenti raccolti da tutte le schede del Safety Hub. CAS: 110-54-3 ·
PubChem ↗
Parlament Europejski i Rada UE. 2008. "Regulation (EC) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗]
GHS, Normative
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗]
GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8.
Primo soccorso, Tossicologia
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗]
Primo soccorso, DPI, Tossicologia
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗]
DPI
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗]
Smaltimento, Normative
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗]
Stoccaggio
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗]
Stoccaggio
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. Norme nazionali — Polonia[↗]
Smaltimento
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗]
Tossicologia
Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.
Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).
Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
x̄ = Σxᵢ / n — media aritmetica
s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
s = √s² — deviazione standard
RSD% = (s / x̄) × 100% — deviazione standard relativa
📅Project Planner — Gestore degli esperimenti di laboratorioNOVITÀ
Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.
💡 Accedi per salvare i progetti.
Senza effettuare l'accesso puoi calcolare, ma non salvare.
🧪 Solubilità e compatibilità con i solventi
Molecola
Hexane
Formula
C6H14
logP (XLogP3)
3.90
Massa (g/mol)
86.18
Polarità
Idrofoba (apolare)
⚠️ Stima HSP (letteratura / group contribution). Dati indicativi — non sostituiscono le prove sperimentali.
Solvente
Compat.
Ra
Visuale
GC-MS
HPLC
Applications
Riferimenti
Ra < R₀ = buona miscibilità · Ra < 1,5×R₀ = al limite · oltre = scarsa (R₀ — raggio della sfera di Hansen di questa molecola) Per questa molecola R₀ = 7..
Teoria della solubilità (applicata nella previsione della compatibilità):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Tripletta HSP (dD, dP, dH) + formula Ra.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solvatochromism.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution for dD/dP/dH from SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
PubChem Compound Database — CAS 110-54-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.
🧮 Calcolatore di solubilità
Solubilità:—
logS:—
Metodo:—
⚠️ —
Solubilità vs Temperatura
🌐 Hansen Solubility Sphere (3D)
Quanto più vicino alla molecola (sfera rossa), tanto migliore è il solvente. · Avanzato: etichette + griglia + assi + pulsazione.
La tua molecola
Buona (Ra < R₀)
Al limite (Ra < 1,5×R₀)
Scarsa (Ra ≥ 1,5×R₀)
Ra < R₀ = buona miscibilità · Ra < 1,5×R₀ = al limite · oltre = scarsa (R₀ — raggio della sfera di Hansen di questa molecola) Per questa molecola R₀ = 7..
📚 Fonti dei dati: HSP + Ra
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178 [DOI ↗]
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI ↗]
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI ↗]
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI ↗]
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI ↗]
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI ↗]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI ↗]
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI ↗]
Metodo: Group Contribution (GC) — stima rapida di δD/δP/δH da logP in assenza di dati sperimentali. Accuratezza ±2 MPa^½. Per maggiore precisione → software HSPiP.
Ra < R₀ = buona miscibilità · Ra < 1,5×R₀ = al limite · oltre = scarsa (R₀ — raggio della sfera di Hansen di questa molecola) Molecola target: δD=14.9,
δP=0,
δH=07
Grafico radar di drug-likeness (Lipinski Ro5 / Veber). Zona verde = conformità ai criteri.
Dati predittivi — proprietà calcolate in silico (SMILES/RDKit). Non sostituiscono gli studi clinici. Non utilizzare per la valutazione di farmaci senza verifica sperimentale.
Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
et al.. (2025). "High-Pressure Phase Behavior of α-Olefin + n-Hexane + Ethylene/1-Octene Copolymer Systems: Experimental Study and Modeling.". https://doi.org/10.3390/polym18010064
et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
Aleksandr Denisenko, Pavel Garbuz, Nataliya M. Voloshchuk et al.. (2023). "2-Oxabicyclo[2.1.1]hexanes as saturated bioisosteres of the ortho-substituted phenyl ring". Nature Chemistry. https://doi.org/10.1038/s41557-023-01222-0
Christian Cravotto, Anne‐Sylvie Fabiano‐Tixier, Ombéline Claux et al.. (2022). "Towards Substitution of Hexane as Extraction Solvent of Food Products and Ingredients with No Regrets". Foods. https://doi.org/10.3390/foods11213412
Api AM, Belsito D, Botelho D et al.. (2022). "RIFM fragrance ingredient safety assessment, n-hexane, CAS Registry Number 110-54-3.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2022.112973
Van‐Dung Mai, Sera Shin, Dai-Soo Lee et al.. (2019). "Thermal Healing, Reshaping and Ecofriendly Recycling of Epoxy Resin Crosslinked with Schiff Base of Vanillin and Hexane-1,6-Diamine". Polymers. https://doi.org/10.3390/polym11020293
Songjie Yu, Adam Noble, Robin B. Bedford et al.. (2019). "Methylenespiro[2.3]hexanes via Nickel-Catalyzed Cyclopropanations with [1.1.1]Propellane". Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b10689
Jana Pastvová, Dalibor Kaucký, Jaroslava Morávková et al.. (2017). "Effect of Enhanced Accessibility of Acid Sites in Micromesoporous Mordenite Zeolites on Hydroisomerization of n-Hexane". ACS Catalysis. https://doi.org/10.1021/acscatal.7b01696
Daniel A. Paterson, Min Gao, Young‐Ki Kim et al.. (2016). "Understanding the twist-bend nematic phase: the characterisation of 1-(4-cyanobiphenyl-4′-yloxy)-6-(4-cyanobiphenyl-4′-yl)hexane (CB6OCB) and comparison with CB7CB". Soft Matter. https://doi.org/10.1039/c6sm00537c
Hiroki Konno, Takuya Okamura, Takahito Kawahara et al.. (2012). "Kinetics of n-hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime". Chemical Engineering Journal. https://doi.org/10.1016/j.cej.2012.06.157
June Dunnuck. (1991). "NTP technical report on the toxicity studies of of n-Hexane in B6C3F1 Mice (Inhalation Studies) (CAS No. 110-54-3).". PubMed.
Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
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Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Albayaty, Muna. 2014. "CAM2038, pharmacokinetics (PK), bioavailability and safety in healthy volunteers." http://isrctn.org/>. https://doi.org/10.1186/isrctn24987553. [DOI ↗]
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
⏳Consulente di stabilità & durata di conservazioneArrhenius
Inserisci le condizioni di conservazione → l'algoritmo di Arrhenius prevedrà la concentrazione residua, il tempo di dimezzamento e la raccomandazione d'uso.
📐 Dettagli del calcolo (Arrhenius + First-order)
❄️ Raccomandazioni di conservazione
Temperature:
15-25°C
Light:
Ambient
Container:
Metal drum / glass bottle
Incompatible:
Oxidizers
🧪Assistente di preparazione della soluzione (Smart Prep)
Inserisci cosa vuoi preparare — genererò una SOP
Esempi qui sotto — clicca per inserire:
Ricette predefinite:
📚 Panoramica della letteratura scientifica — CAS 110-54-3
⭐ Risultati principali (letteratura scientifica)20 publications
Api AM, Belsito D, Botelho D et al. (2022) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Perché è importante:
Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
📊 Argomenti estratti automaticamente dagli abstract di 20 pubblicazioni per CAS 110-54-3.
Algoritmo: TF-IDF (Salton & Buckley 1988) — frequenza del termine × frequenza inversa del documento.
CAS, EC e formula molecolare, risolti nei sistemi di identificativi usati da un acquirente. Viene indicato il numero di sistemi risolti, così vedi quanto è ben caratterizzata questa sostanza invece di presumerlo.
Dati
Ogni valore chimico-fisico riporta la fonte da cui proviene e la data in cui la fonte è stata consultata. Puoi aprirne una qualsiasi.
Classificazione
Letta rispetto alla voce armonizzata, ove esista, con indicazione del numero indice. L’autoclassificazione è mostrata separatamente e contrassegnata.
Normativa
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Documentazione
Quali documenti esistono, a quale livello di revisione, in quali lingue e quando ciascuno è stato rilasciato.
Fornitore
Chi lo vende e cosa ha pubblicato su di sé.
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This covers the checks we performed and named. It does not cover registration status, tonnage, or your role in the supply chain — those are not ours to hold, and a guarantee that pretended otherwise would be worth nothing.
For n-hexane (CAS 110-54-3) the documentation obligation begins before the first shipment. This page sets out what the safety data sheet has to establish.
n-hexane (CAS 110-54-3) at a glance
Substance – n-hexane
CAS number – 110-54-3
EC number – 203-777-6
CLP Annex VI index number – 601-037-00-0
Hazard statements – H225 (highly flammable liquid and vapour); H361f; H304 (may be fatal if swallowed and enters airways); H336 (may cause drowsiness or dizziness); H372 (nervous system) (causes damage to organs through prolonged or repeated exposure); H315 (causes skin irritation)
Hazard classes – Flam. Liq. 2, Repr. 2, Asp. Tox. 1, STOT SE 3, STOT RE 1, Skin Irrit. 2
Label pictograms – GHS02, GHS07, GHS08, GHS09
Signal word – Danger
Entry current as of – ATP22
CMR classification – not classified as CMR in the harmonised entry
Documentation issued – safety data sheet in REACH Annex II structure; working draft or signed card
What is supplied – a document. MolGod.org does not sell, supply or ship chemical substances.
Protective equipment and exposure controls
Section 8 outlines exposure controls and personal protective equipment (PPE) for n-hexane: appropriate glove materials, eye protection, respiratory protection when warranted by the hazard classification, and any established occupational exposure limits. The choice of glove material is more critical than merely wearing gloves; nitrile gloves are not universally suitable.
First-aid content and why it is read first
The first-aid information for CAS 110-54-3 must be understandable and actionable by someone without a chemistry background when following instructions under time pressure. Section 4 includes additional notes intended for medical professionals, where the classification’s clinical relevance is detailed.
What concentration limits apply to n-hexane?
The harmonised entry for n-hexane carries specific concentration limits: H373: C ≥ 5 %. These override the generic cut-off values, so a mixture containing n-hexane is classified against these figures and not against the default thresholds.
What is the EC number for n-hexane?
Alongside CAS 110-54-3, this substance carries EC number 203-777-6 and Annex VI index 601-037-00-0. European documentation is built around the EC number as often as around the CAS: registration dossiers, the candidate list and customs systems key on it. A safety data sheet quoting only one of the two forces every downstream reader to look up the other.
What is the CLP classification of n-hexane?
The harmonised classification for CAS 110-54-3 carries 7 hazard statements: H225, H361f, H304, H336, H372 (nervous system), H315, H411. In plain terms this means highly flammable liquid and vapour; H361f; may be fatal if swallowed and enters airways; may cause drowsiness or dizziness. A harmonised entry is binding across the Union — an importer may not soften it, and a self-classification that diverges from it will not survive an enforcement check.
Identifiers that must agree
Three identifiers accompany this substance, and all must align: the CAS number 110-54-3, the Annex VI index number 601-037-00-0, and the name as listed in the register. Incongruent identifiers represent the subtlest flaw in a documentation set, as each individual document appears correct until a cross-check reveals they describe distinct entities.
Accidental release and containment
A spill of CAS 110-54-3 is handled from section 6, which has to state the containment material and the protective equipment needed to approach. A sheet that describes cleanup without stating what to wear while doing it is incomplete.
Is n-hexane on the SVHC candidate list?
Yes — n-hexane appears on the candidate list of substances of very high concern. That triggers duties that classification alone does not: notification to ECHA above the tonnage threshold, and an obligation to inform recipients where the substance is present in an article above 0.1 % by weight.
What is the UN number for n-hexane?
For carriage, n-hexane is assigned UN 1208, transport class 3, packing group II. These entries belong in section 14 of the safety data sheet and must match the shipping papers exactly. A consignment where the sheet and the transport document disagree on the UN number is stopped before anyone reads the remaining fifteen sections.
How is n-hexane classified for road, sea and air transport?
Carriers and forwarders handling n-hexane compare section 14 against the shipping papers before loading. Any disagreement stops the consignment at the point where correcting it is most expensive.
Documentation demand on the EU market
CAS 110-54-3 has a recorded presence on the European trading market, which means documentation for it is requested routinely rather than exceptionally. Substances that move in commerce attract repeat scrutiny: the same sheet is read by successive customers, carriers and authorities, and a defect that survives the first reading rarely survives the tenth.
Storage and handling in the document
Section 7 of the documentation for n-hexane outlines handling and storage procedures, including incompatible materials, conditions to be avoided, and any segregation requirements arising from its classification. Laboratories reviewing this section require explicit instructions rather than general warnings; for instance, a statement such as ‘store in a cool dry place’ is insufficient, as it leaves the responsibility of defining specific storage conditions to the personnel.
Which GHS pictograms apply to n-hexane?
The label for n-hexane carries GHS02 (flame), GHS07 (exclamation mark), GHS08 (health hazard), GHS09 (environment), with the signal word Danger. These are not chosen by the supplier: CLP Annex VI states them for CAS 110-54-3, and the precedence rules in Annex I decide which pictogram is dropped when two would say the same thing. A label showing a different set from the register is wrong even if every hazard statement on it is correct.
What must the label for n-hexane contain?
The supply label for n-hexane is generated from the same classification that drives the safety data sheet: pictograms selected by precedence, one signal word derived from the highest hazard class present, and the hazard statements H225, H361f, H304… reproduced in full. Where the container is too small to carry the complete set at a legible size, there are lawful ways to handle it and unlawful ones that look identical to a non-specialist.
What do customs check when importing n-hexane?
When a consignment of n-hexane is stopped at the border, the document examined first is rarely the invoice. It is section 14 of the safety data sheet and its agreement with the transport papers. A missing packing group, an absent UN number or a proper shipping name that contradicts the classification of CAS 110-54-3 will hold the pallet regardless of how complete the remaining fifteen sections are.
Questions about documentation for n-hexane
What is the CAS number of n-hexane?
CAS 110-54-3. In CLP Annex VI the same substance carries index number 601-037-00-0, and both identifiers should appear in the documentation.
What hazard statements apply to CAS 110-54-3?
The harmonised entry lists H225, H361f, H304, H336. These are binding across the Union and may not be softened by a self-classification.
In which language must the sheet be supplied?
In an official language of each Member State where n-hexane is placed on the market, unless that State has stated otherwise.
Can I check whether my existing sheet is still valid?
Yes. A section-by-section reading against Annex II and the current harmonised entry establishes that in one pass, and a sheet that passes is reported as passing.
MolGod.org issues documentation and does not sell, supply or ship chemical substances. CAS 110-54-3 identifies the subject of this document.
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The document is generated by the MolGod engine from ECHA CLP Annex VI and the cited public sources, then read section by section by a qualified scientific reviewer with a degree in chemistry or a related scientific field.
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La scheda viene esaminata sezione per sezione rispetto alla struttura dell'allegato II del REACH. La classificazione GHS e le voci relative al trasporto vengono verificate rispetto alle fonti citate nel documento, e la scheda viene adattata all'azienda, al grado del prodotto e all'uso identificato che indichi.
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Nessun certificato per questo prodotto nel database.
📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere
Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).
International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
📈 Predittore dello spettro UV-VIS (200-400 nm)λmax 200 nm
Composto
n-Hexane (UV cutoff)
λmax
200 nm
λmin
—
εmax (M⁻¹·cm⁻¹)
—
Solvente (query)
water
Solvente (riferimento)
self
Concentration (M)
1e-4
Lunghezza del cammino ottico (cm)
1
FWHM della curva
30 nm
Modello: curva gaussiana centrata su λmax con scalatura secondo Beer-Lambert A = ε · c · l. Trasmittanza T = 10^(-A) · 100%.
📚 Riferimenti scientifici (Chicago Author-Date)
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178 [DOI]
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI]
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI]
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI]
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI]
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI]
et al.. (2025). "High-Pressure Phase Behavior of α-Olefin + n-Hexane + Ethylene/1-Octene Copolymer Systems: Experimental Study and Modeling.". https://doi.org/10.3390/polym18010064 [DOI]
et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 [DOI]
Aleksandr Denisenko, Pavel Garbuz, Nataliya M. Voloshchuk et al.. (2023). "2-Oxabicyclo[2.1.1]hexanes as saturated bioisosteres of the ortho-substituted phenyl ring". Nature Chemistry. https://doi.org/10.1038/s41557-023-01222-0 [DOI]
Christian Cravotto, Anne‐Sylvie Fabiano‐Tixier, Ombéline Claux et al.. (2022). "Towards Substitution of Hexane as Extraction Solvent of Food Products and Ingredients with No Regrets". Foods. https://doi.org/10.3390/foods11213412 [DOI]
Api AM, Belsito D, Botelho D et al.. (2022). "RIFM fragrance ingredient safety assessment, n-hexane, CAS Registry Number 110-54-3.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2022.112973 [DOI]
Van‐Dung Mai, Sera Shin, Dai-Soo Lee et al.. (2019). "Thermal Healing, Reshaping and Ecofriendly Recycling of Epoxy Resin Crosslinked with Schiff Base of Vanillin and Hexane-1,6-Diamine". Polymers. https://doi.org/10.3390/polym11020293 [DOI]
Songjie Yu, Adam Noble, Robin B. Bedford et al.. (2019). "Methylenespiro[2.3]hexanes via Nickel-Catalyzed Cyclopropanations with [1.1.1]Propellane". Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b10689 [DOI]
Jana Pastvová, Dalibor Kaucký, Jaroslava Morávková et al.. (2017). "Effect of Enhanced Accessibility of Acid Sites in Micromesoporous Mordenite Zeolites on Hydroisomerization of n-Hexane". ACS Catalysis. https://doi.org/10.1021/acscatal.7b01696 [DOI]
Daniel A. Paterson, Min Gao, Young‐Ki Kim et al.. (2016). "Understanding the twist-bend nematic phase: the characterisation of 1-(4-cyanobiphenyl-4′-yloxy)-6-(4-cyanobiphenyl-4′-yl)hexane (CB6OCB) and comparison with CB7CB". Soft Matter. https://doi.org/10.1039/c6sm00537c [DOI]
Hiroki Konno, Takuya Okamura, Takahito Kawahara et al.. (2012). "Kinetics of n-hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime". Chemical Engineering Journal. https://doi.org/10.1016/j.cej.2012.06.157 [DOI]
June Dunnuck. (1991). "NTP technical report on the toxicity studies of of n-Hexane in B6C3F1 Mice (Inhalation Studies) (CAS No. 110-54-3).". PubMed.
Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
📖 Il valore λmax = 200 nm proviene da una banca dati o dalla letteratura. Nessun controllo incrociato indipendente (NIST / CrossRef / PubChem) — verifica incrociata non disponibile.
Fonte: RTECS MN9275000; Smyth et al. 1962, AIHA J. (1962). CAS 110-54-3.
I dati LD50/LC50 hanno valore puramente indicativo; non sostituiscono la scheda di dati di sicurezza (SDS) né la valutazione di un esperto tossicologo. Classificazione GHS per la via orale (mg/kg bw) secondo UN GHS, 10ª rev. 2023, Annex 1 §3.1.1.
Bibliografia (Chicago)
NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Ulteriori fonti (metodologia, non citate direttamente):
U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (classification criteria for carcinogenicity: IARC Group 1/2A/2B).
Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
📜 Brevetti (metadati pubblici)
nessun dato
Attualmente non sono stati trovati metadati brevettuali pubblici per questa sostanza in Crossref / OpenAlex. I dati verranno aggiornati automaticamente dopo il prossimo aggiornamento della cache (24h).
📚 Riferimenti (Chicago Author-Date) — fare clic per espandere
et al.. (2026). "Comparative metabolic profiling, enzyme inhibitory activities, and in-silico analysis of the hexane extract and the hydrodistilled oil of Boswellia serrata.". https://doi.org/10.1371/journal.pone.0348178
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
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Dati cristallografici per 110-54-3 verificati con COD (0 picchi di diffrazione). I valori 2θ seguenti consentono l'identificazione della forma polimorfica mediante PXRD in laboratorio.
International Centre for Diffraction Data. 2024. PDF-4+ 2024. Newtown Square, PA: ICDD. 🔓
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FAQ — domande frequenti su PXRD
What is PXRD and what is it used for?
PXRD (Powder X-Ray Diffraction) is an analytical technique in which X-rays are diffracted by the atoms of a crystal. The diffraction pattern (2θ angles and intensities) is unique to every crystalline substance and to each of its polymorphic forms — it acts as the crystal's "fingerprint". It is used to identify phases, purity and the polymorphic form of a sample.
What is the COD (Crystallography Open Database)?
COD is a free database of open crystal structures (crystallography.net/cod) with more than 533,000 entries. Every structure has a CIF file (Crystallographic Information File) with complete data: cell parameters, space group, atomic coordinates, publication DOI. The data is available under a CC0 licence (public domain).
What is the Cambridge Structural Database (CSD)?
The CSD (Cambridge Structural Database) is a commercial CCDC database with 1.3 million organic and metal-organic structures — the gold standard of crystallography. Every structure has a unique refcode (e.g. ACSALA01 = aspirin Form I). Access requires a licence (~USD 5,775/year academic). WebCSD (searching individual structures) and Mercury (visualisation) are free.
Where does the PXRD pattern shown in this accordion come from?
We aggregate the data from three free, peer-reviewed sources: COD (Crystallography Open Database) — CIF files with complete structural data; IUCr Acta Crystallographica E — open-access publications with PXRD data; PubChem (NCBI/NIH) — experimental density for cross-validation. Every entry has a DOI leading to the source publication.
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 78 elementi
Tutte le fonti scientifiche citate negli accordion sopra per il CAS 110-54-3.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.
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