Safety data sheet documentation for cyclohexane (CAS 110-82-7), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H225, H304, H336, H315). 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.
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Section 9 — physicochemical properties: 13 of 22 established.
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Identity CAS · EC · IUPAC · synonyms · molecular formula · molecular weight
Structure 2D · 3D · SMILES · InChI · InChIKey
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A digital PDF safety data sheet in the sixteen-section structure of REACH Annex II (Regulation 1907/2006).
Substance identification, hazard classification, physicochemical, toxicological and ecological information, and regulatory references.
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sources.txt — every citation with the date it was read.
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3D model Cyclohexane, CAS 110-82-7, molecular formula C6H12, molar mass 84.16 g/mol
Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.
📊 Physicochemical data — CAS 110-82-7
📊Physicochemical properties
Quick Reference
Formula:C₆H₁₂
MW:84.16 g/mol
CAS:110-82-7
Appearance:Colorless mobile liquid
Odour:Solvent odor; pungent when impure
🔬 Advanced Properties
Chemical Identifiers
SMILES:C1CCCCC1
Last updated: 2026-08-25
📐Physical & Chemical Properties (DB)
5 fields MolGod Score: No source
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. ↗
applies to: Melting point · Boiling point · Water solubility · Density (ρ)
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Melting point · Boiling point
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
applies to: Melting point · Boiling point
Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗
applies to: logP (octanol/water)
Physicochemical values are derived from the independent, peer-reviewed sources listed above.
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
applies to: Molecular formula · Molecular weight · Melting point · Boiling point · LogP (lipophilicity) · IUPAC name · 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. ↗
applies to: Melting point · Boiling point · Density
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Melting point · Boiling point
Wajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and App
db:doaj
Wajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and Applications. https://doi.org/10.1186/s13660-021-02742-4 →
This substance is subject to regulatory requirements: hazardous waste management (BDO — national rule, Poland); transport of dangerous goods (ADR/RID/IMDG). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry Calculator
🧪 Chemical Data
CAS Number
110-82-7
Molecular formula
C6H12
Molar mass
84.16 g/mol
IUPAC name (EN)
cyclohexane
SMILES
C1CCCCC1
InChIKey
XDTMQSROBMDMFD-UHFFFAOYSA-N
📡 Data sources
The data in this widget comes from the following verified scientific sources:
PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
NIST WebBook — National Institute of Standards and Technology, USA
Data is cached locally for speed — the widget also works offline.
⚗️ Physicochemical properties
Density
0.8000 g/cm³ @ 20°C
Source: PubChem, NIST WebBook. Last updated: 2026-08-25
Earlier NMR results on this page remain available: Live Spectra (NMRShiftDB card) and NMR Predictor (literature table).
Structure identity: XDTMQSROBMDMFD-UHFFFAOYSA-N
For each record: MolGod’s status line, then the source record (as retrieved by MolGod), then MolGod’s own checks.
Experimental NMR
¹H NMR
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:23731
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.45
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Values taken by the source from a reference book (secondary source).
Source
nmrshiftdb2
Spectrum ID
23731
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
318
Frequency (MHz)
60
Publication
Milwaukee, Wisconsin Aldrich Chemical Company C.J. Pouchert; J.R. Campbell The Aldrich Library of NMR Spectra 1974
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197094
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.43
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
20197094
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
Journal of Organic Chemistry 62 7512-7515 H.E. Gottlieb; V. Kotlyar; A. Nudelman NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities 1997
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197659
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.43
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
20197659
Solvent
Acetone-D6 ((CD3)2CO)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197094
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197660
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.4
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
20197660
Solvent
(CD3)2SO
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197094
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197661
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.4
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
20197661
Solvent
Benzene-D6 (C6D6)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197094
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197663
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.45
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
20197663
Solvent
Methanol-D4 (CD3OD)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197094
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:80128995
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.427
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
not reported by the source
group
Source
nmrshiftdb2
Spectrum ID
80128995
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
298
Frequency (MHz)
500
Publication
not reported by the source
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹³C NMR
¹³C NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:80128996
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
29.596
C1 C2 C3 C4 C5 C6
T
group
Source
nmrshiftdb2
Spectrum ID
80128996
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
298
Frequency (MHz)
500
Publication
not reported by the source
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
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.
¹H NMR
¹H NMR — Experimental (measured); not reported by the source: solvent, spectrometer frequency — nmrshiftdb2:spectrum:10083108
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
1.4
H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12
S
group
Values taken by the source from a reference book (secondary source).
Source
nmrshiftdb2
Spectrum ID
10083108
Solvent
not reported by the source
Temperature (K)
298
Frequency (MHz)
not reported by the source
Publication
New York W.W. Norton & Co. M.Jones Organic Chemistry 1997
Method
Source measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
¹³C NMR
¹³C NMR — Deposited as experimental; the source reports no measurement details (solvent, temperature, spectrometer frequency not reported) — nmrshiftdb2:spectrum:30000937
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
27.1
C1 C2 C3 C4 C5 C6
T
group
Source
nmrshiftdb2
Spectrum ID
30000937
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 measurement type: not declared
Retrieved
2026-09-30T06:57:07Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
group 1
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:60023891
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
27.2
C1 C2 C3 C4 C5 C6
T
group
Source
nmrshiftdb2
Spectrum ID
60023891
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
2026-09-30T06:57:07Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 1
¹³C NMR — Predicted by HOSE code using nmrshiftdb2 data (calculated, not measured) — nmrshiftdb2:spectrum:70168043
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
27.1
C1 C2 C3 C4 C5 C6
T
group
Source
nmrshiftdb2
Spectrum ID
70168043
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
2026-09-30T06:57:07Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 1
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. ↗
Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.
Type of data: Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency Basis: these values match NMRShiftDB record nmrshiftdb2:23731; type as classified by MolGod from that record.
⏳ Loading…
▶ Click to load spectrum
🔗 Source
About the downloads (Type of data: Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency) 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.
Data is fetched once (JCAMP-DX parser) and stored in the plugin's local database. No duplicate downloads, no NIST queries on subsequent openings. Licences respected (only a deep link plus our own visualisation is published).
Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum.
IR — Fourier-transform infrared
Loading IR — Fourier-transform infrared…
MS — Mass spectrometry (EI 70eV)
Loading MS — Mass spectrometry (EI 70eV)…
NMR — literature reference values (tabulated)
Tabulated reference values (1H and 13C) for CAS 110-82-7. Literature sources: Gottlieb 1997, Pretsch 2009, Silverstein 2014.
Reference data from the literature. Verify against a reference spectrum before analytical use.
1H NMR (CDCl3)
δ (ppm)
Multiplicity
Integration
J (Hz)
Assignment
1.43
s
12
—
CH2 (cyclohexyl)
Data source: 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)
Multiplicity
Integration
J (Hz)
Assignment
26.90
s
—
—
CH2
Data source: 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).
Bibliography (Chicago author-date)
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
🧮 DFT vs experiment comparison (IR)
Overlay of the experimental IR spectrum on the theoretically calculated spectrum using the B3LYP/6-31G* method (scaling factor 0.9614, Scott & Radom 1996).
Experimental DFT (theoretical)
Full theoretical data (geometry, frequencies): NIST CCCBDB ↗
📚 Bibliography (Chicago)
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Definition of the B3LYP functional.
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. Scaling factors for DFT (e.g., 0.9614 for 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. An update to Scott & Radom — scale factors for newer DFT functionals.
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. The LYP correlation — complements Becke 1993 for 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. Definition of the 6-31G* basis set (split-valence + polarization).
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 for theoretical values — the fallback link in the widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. A textbook on DFT methods and vibrational frequency calculations.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Modern computational chemistry — basis sets and methods for vibrational spectra.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. A practical Gaussian guide — IR + Raman + NMR from DFT.
🎓 Spectrum interpretation guide (for students)
Explanations of every band in the spectrum — why it appears where it does, and what it indicates about the structure.
IR (infrared) (3 peaks)
The IR (infrared) spectrum contains 3 identified bands. The analysis below explains what each one means structurally and why it appears in that particular range.
C–H bend (CH3, CH2 — methyl/methylene)CH3/CH2● high
Band "C–H bend (CH3, CH2 — methyl/methylene)" appears in cases: 1,458.0 cm⁻¹ (weak (w)), 2,866.0 cm⁻¹ (medium (m)), 2,938.0 cm⁻¹ (strong (s)). This is the stretching vibration of aliphatic sp³ C–H bonds. Present in virtually every organic compound with an alkyl chain.
📚 Bibliography (Chicago)
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. A student problem-set textbook (interpretation guide companion).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. A classic of narrative spectral interpretation — explains "why the peak is here".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. A workflow for multi-parameter structural interpretation.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. MS fragmentation mechanisms — McLafferty rearrangement, 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. An open educational guide to IR/NMR/MS/UV — ideal for explaining functional groups.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. The standard German textbook on spectral interpretation.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. A workbook with integrated interpretive narratives.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. A complete textbook on IR/NMR/MS/UV spectral interpretation.
🔎 Spectrum Search (JCAMP-DX)
Upload a JCAMP-DX file (.jdx, .dx, .jcm) — the system will calculate the cosine similarity against all spectra in the database and display the TOP 10 matches.
📚 Bibliography (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. A reference MS library (~775k spectra).
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. The cosine + dot-product algorithm of 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. The JCAMP-DX specification (extended to 5.01 for NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Cosine-similarity matching and MS fragmentation — the foundation of the search algorithm.
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 — confidence-level standards for spectral matching.
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. The AMDIS algorithm — deconvolution + 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. Encyclopedia entries on spectral library searching.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR and the JCAMP-DX format for transmission spectra.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principles of IR/Raman library matching and peak preprocessing.
Structural properties
Loading structural data...
❓ Frequently asked questions (3)
What is 110-82-7?
110-82-7 (CAS 110-82-7) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Helpful?
What is the CAS number of 110-82-7?
The CAS number for 110-82-7 is 110-82-7. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Helpful?
How should 110-82-7 be stored?
110-82-7 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.
Helpful?
➕ Suggest a question
Download structure files
Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and 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)
📚 Bibliography (8 authoritative sources)
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
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.
GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).
✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 601-017-00-1.
Reference (Chicago): European Chemicals Agency. "cyclohexane, Index No. 601-017-00-1." 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.
Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.
☢️ Toxicological data (IARC + EPA CTX)
🧬 IARC Carcinogen Classification
IARC classification:
No individual IARC entry for this CAS
No separate IARC monograph in the checked lists — this is NOT confirmation of a lack of carcinogenicity. Check the CLP/GHS classification (CMR / GHS section).
🌍 Ecotoxicology & environmental fate (SDS sec. 8/12)
LC₅₀ (fish):
4.53 mg/L (Pimephales promelas, 96 h)
Source: U.S. EPA ECOTOX Knowledgebase — https://cfpub.epa.gov/ecotox/
The codes below are additional supplier self-classifications (self-classification, ECHA C&L / PubChem notifications) — supplementary to the binding harmonized Annex VI classification above; they may be redundant.
Wajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and Applications. https://doi.org/10.1186/s13660-021-02742-4 [DOI]
International Agency for Research on Cancer (IARC). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans." Lyon: IARC. 🔗
U.S. EPA. 2024. "ECOTOX Knowledgebase." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2024. "Chemical Safety Assessment." European Chemicals Agency. 🔗
U.S. National Toxicology Program. 2024. Report on Carcinogens. 15th ed. Research Triangle Park, NC: National Institute of Environmental Health Sciences. 🔗
GESTIS. 2024. "GESTIS Substance Database." Institute for Occupational Safety and Health of the German Social Accident Insurance (DGUV). 🔗
U.S. EPA. 2024. "CompTox Chemicals Dashboard." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2023. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP), Annex VI — Harmonised Classification." European Chemicals Agency. 🔗
Leist, Marcel, et al. 2014. "Consensus Report on the Future of Animal-Free Systemic Toxicity Testing." ALTEX 31 (3): 341–356. [DOI]
Hartung, Thomas. 2009. "Toxicology for the Twenty-First Century." Nature 460 (7252): 208–212. [DOI]
Lenga, Robert E., ed. 2008. The Sigma-Aldrich Library of Chemical Safety Data. 2nd ed. Milwaukee: Sigma-Aldrich.
Slikker, William Jr., et al. 2004. "Dose-Dependent Terminal and Tissue Residues After Chronic Exposure." Toxicological Sciences 81 (2): 253–279. [DOI]
Calabrese, Edward J., and Linda A. Baldwin. 2003. "Toxicology Rethinks Its Central Belief." Nature 421 (6924): 691–692. [DOI]
Hodge, Harold C., and J. Harvey Sterner. 1949. "Tabulation of Toxicity Classes." American Industrial Hygiene Association Quarterly 10 (4): 93–96. [DOI]
🚨 Emergency procedure — chemical spillFlammable
CAS 110-82-7GHS:H225H304H336H315H400H410💨 Ventilation
🥽 PPE — Personal protective equipment
Goggles:Yes
Suit:antistatic clothing
Respirator:type A2 filter (organic vapours) — EN 14387:2004+A1:2008
⚠️ GENERIC procedure derived from the GHS classification (no curated data for this CAS). Always follow the supplier's current Safety Data Sheet (SDS).
1. Remove ignition sources; no sparking or open flames.
2. Ventilate to disperse vapors; use grounded, spark-proof tools.
3. Cover with a non-combustible absorbent; collect into a vented / UN container.
4. Wash the area with water; treat residues and absorbent as hazardous waste.
Additional properties from GHS:
• health hazard (CMR / STOT / aspiration) — minimize exposure
• irritant — avoid skin/eye contact and dust inhalation
• hazardous to the environment — prevent entry into drains, soil and water
🛢️ Large spill (>1L) ⚠️ Hazardous material
1. Evacuate; eliminate all ignition sources, monitor vapor concentration (LEL).
2. Full antistatic PPE; spark-proof equipment. Extinguishing: foam/powder/CO2 — NOT a water jet.
3. Collect mechanically into a labeled UN container; hand over to an authorized company (BDO — national rule, Poland).
4. Report the incident per the OHS procedure; on release to the environment notify the Regional Environmental Inspectorate (WIOŚ) (national rule — Poland).
🩹 First aid
🧴 Skin
1. Remove contaminated clothing.
2. Rinse the skin with plenty of water for ≥15 min.
3. The substance may be absorbed through the skin — monitor symptoms / see a doctor.
👁️ Eyes
1. Rinse with water for ≥15 min, eyelids held open; remove contact lenses.
2. See an ophthalmologist if irritation persists.
🫁 Inhalation
1. Move the casualty to fresh air, comfortable position.
2. If short of breath — oxygen / doctor.
🍽️ Ingestion
1. Rinse the mouth with water; do NOT induce vomiting.
2. Poison Control Center (Poland): +48 42 631 47 24.
🌍 Environment:
Water: High; Soil: Medium; ❌ Do not release into drains; Waste Code: 16 05 06*
📚 Scientific references (Chicago Author-Date) — 8
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 ↗]
Sources: GHS/CLP classification (PubChem/SDS) — generic fallback · ECHA Guidance on SDS (section 6) · NIOSH Pocket Guide.
Indicative data only — in an emergency, always follow the supplier's instructions and local occupational health and safety (OHS) regulations.
🔥 Visual PPE guide (personal protective equipment)Flammable
🧤 Gloves
Nitrile (chemical-resistant + ESD) >0.2 mm EN 374-1 + EN 16350 (ESD)
NO latex (static); no metal parts
👁️ Safety Glasses / Goggles
EN 166 B
Standard splash protection
🥼 Lab Coat / Coverall
ESD lab coat (anti-static, 100% cotton or Nomex) EN 1149-5 (ESD) + EN ISO 11612 (limited flame spread)
No synthetic fabrics (nylon, polyester) — melting in a fire
💨 Ventilation
6 ACH(air changes/hour) ATEX zone 1/2 ventilation + 6 ACH
No ignition sources (open flame, hot plate, sparks); LEL monitor
📚 Scientific references (Chicago Author-Date)
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 ↗] — Classification of chemical-resistant gloves type A/B/C; JKLPT permeation tests
European Committee for Standardization (CEN). 2001. EN 166:2001 — Personal eye-protection — Specifications. CEN, Brussels. EN 166:2001. [link ↗] — Markings: B = medium-energy impact, T = extreme temperatures, 9 = molten metals and hot solids
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 ↗] — Type 3 (jet-tight) and Type 4 (spray-tight) protection against liquid chemicals
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 ↗] — Practical guide to CPC (chemical protective clothing) selection per substance and exposure scenario
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 ↗] — The employer must provide PPE + training + a documented written hazard assessment
ℹ️ Regulatory obligations checklist for CAS 110-82-7.
Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).
✅SDS (Safety Data Sheet) availablefulfilled
How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Art. 31 + Annex II
▣Compliant CLP label (pictograms + signal word + H/P)required
How to comply: The label must include: GHS pictograms, the signal word (Danger/Warning), hazard (H) and precautionary (P) statements, and manufacturer details. Required since 2010 (substances) and 2015 (mixtures). For this substance a HARMONISED CLASSIFICATION applies (CLP Annex VI) — see below; it takes precedence over self-classification.
Legal basis: Regulation (EC) No 1272/2008 (CLP) Art. 17-33 + Annex VI (harmonised classification)
How to comply: Road transport compliant with ADR 2025: Class 3, UN 1145, PG II. Required: DGSA safety adviser certificate, class + UN labels, transport documents, packaging compliant with Chapter 6.
Legal basis: ADR 2025 European Agreement + Polish Act of 19 August 2011 on the Transport of Dangerous Goods National rules — Poland
🔵REACH registration (>1 t/year EU import)conditional
How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Art. 5-22
⚪REACH Annex XVII (use/marketing restrictions)not applicable
How to comply: Checked against the harmonised classification (CLP Annex VI): the substance has no CMR category 1A/1B classification, so it is NOT subject to the general ban on sale to the general public under entries 28–30 of Annex XVII. NOTE: specific (non-CMR) Annex XVII entries are not covered by the MOL-GOD dataset (incomplete dataset) — if in doubt, check the consolidated Annex XVII on the ECHA website.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Annex XVII — restrictions on manufacture, placing on the market and use
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 ↗] — Classification, labelling and packaging of substances + mixtures (GHS implementation in the EU)
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 — registration, evaluation and authorisation of chemicals; SVHC; SDS Annex 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. National rules — Poland[link ↗] — NDS and NDSCh for ~600 chemical substances — current Polish occupational exposure limits
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 ↗] — International agreement on the road transport of dangerous goods — UN numbers, classes, packaging
📚 Consolidated scientific references — Chicago Author-Date 10 sources
References collected from all Safety Hub tabs. CAS: 110-82-7 ·
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, Regulations
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.
First aid, Toxicology
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. [↗]
First aid, PPE, Toxicology
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗]
PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗]
Disposal, Regulations
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗]
Storage
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗]
Storage
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. National rules — Poland[↗]
Disposal
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗]
Toxicology
Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.
Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).
Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
x̄ = Σxᵢ / n — arithmetic mean
s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
s = √s² — standard deviation
RSD% = (s / x̄) × 100% — relative standard deviation
Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.
💡 Log in to save projects.
Without logging in you can calculate but not save.
🧪 Solubility and solvent compatibility
Molecule
Cyclohexane
Formula
C6H12
logP (XLogP3)
3.40
Mass (g/mol)
84.16
Polarity
Hydrophobic (non-polar)
⚠️ HSP estimate (literature / group contribution). Indicative data — does not replace experimental studies.
Solvent
Compat.
Ra
Visual
GC-MS
HPLC
Applications
References
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7..
Solubility theory (applied in compatibility prediction):
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 — HSP triplet (dD, dP, dH) + Ra formula.
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 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 110-82-7 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.
🧮 Solubility calculator
Solubility:—
logS:—
Method:—
⚠️ —
Solubility vs temperature
🌐 Hansen Solubility Sphere (3D)
The closer to the molecule (red sphere), the better the solvent. · Advanced: labels + grid + axes + pulsation.
Your molecule
Good (Ra < R₀)
Borderline (Ra < 1.5×R₀)
Poor (Ra ≥ 1.5×R₀)
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7..
📚 Data sources: HSP + Ra
Wajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and Applications. https://doi.org/10.1186/s13660-021-02742-4 [DOI ↗]
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions. 4th ed. Amsterdam: Elsevier. [DOI ↗]
Stefanis, Eirini, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29 (2): 568–585. [DOI ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton: CRC Press. [DOI ↗]
Martin, Andre, Joel Newburger, and Alan Adjei. 1993. "Extended Hildebrand Solubility Approach: Solubility of Caffeine in Dioxane–Water Mixtures." Journal of Pharmaceutical Sciences 82 (3): 248–252. [DOI ↗]
Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters. 2nd ed. Boca Raton: CRC Press. ↗
Fedors, R. F. 1974. "A Method for Estimating Both the Solubility Parameters and Molar Volumes of Liquids." Polymer Engineering and Science 14 (2): 147–154. [DOI ↗]
Method: Group Contribution (GC) — rapid δD/δP/δH estimation from logP when experimental data are unavailable. Accuracy ±2 MPa^½. For higher precision → HSPiP software.
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) Target molecule: δD=16.8,
δP=0,
δH=0.27
📊 Automatically extracted topics from the abstracts of 3 publications for CAS 110-82-7.
Algorithm: TF-IDF (Salton & Buckley 1988) — term frequency × inverse document frequency.
star graphs 2
solutions 2
fractional 2
graph 2
chemical 2
novel existence 1
existence solutions 1
solutions class 1
class fractional 1
fractional boundary 1
🔍 Ranking details (TF-IDF)
Tag
TF
DF
IDF
Score
star graphs
2
1
1.693
4.741
solutions
2
1
1.693
3.386
fractional
2
1
1.693
3.386
graph
2
1
1.693
3.386
chemical
2
1
1.693
3.386
novel existence
1
1
1.693
2.37
existence solutions
1
1
1.693
2.37
solutions class
1
1
1.693
2.37
class fractional
1
1
1.693
2.37
fractional boundary
1
1
1.693
2.37
🔗 Citation network3 seed papers
📊 Citation graph for CAS 110-82-7.
Each node = a research paper; an A→B edge = paper A cites B. Data from OpenAlex (Priem 2022).
⚡ Fetch network data
Network built on-demand from the OpenAlex API (24h cache).
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Documentation for cyclohexane, CAS 110-82-7, prepared to the structure European enforcement expects. What is sold here is paperwork; the substance itself is not offered.
cyclohexane (CAS 110-82-7) at a glance
Substance – cyclohexane
CAS number – 110-82-7
EC number – 203-806-2
CLP Annex VI index number – 601-017-00-1
Hazard statements – H225 (highly flammable liquid and vapour); H304 (may be fatal if swallowed and enters airways); H336 (may cause drowsiness or dizziness); H315 (causes skin irritation); H400 (very toxic to aquatic life); H410 (very toxic to aquatic life with long lasting effects)
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.
Stability, reactivity and incompatibilities
Section 10 records stability and reactivity for cyclohexane: conditions to avoid, incompatible materials, and hazardous decomposition products. This is the section a laboratory consults before placing two substances on the same shelf.
What happens if a consignment of cyclohexane is refused?
Refusals concerning cyclohexane usually stem from three primary reasons: outdated classification resulting from amendments, discrepancies between transport data and shipping documents, and language barriers when the receiving authority does not accept the submitted documentation. These issues are not evident to a reader who views the document as professionally prepared.
What must the label for cyclohexane contain?
The supply label for cyclohexane 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, H304, H336… 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.
How is cyclohexane classified for road, sea and air transport?
Section 14 for CAS 110-82-7 includes the UN number, correct shipping name, class, packing group, and environmental hazard where applicable. If the substance is not hazardous for transportation, Section 14 explicitly states this rather than being left empty; an empty Section 14 is interpreted as an omission rather than a lack of hazard.
Where is regulatory status recorded for cyclohexane?
Section 15 records regulatory status for cyclohexane: whether it appears on the candidate list, whether it is subject to authorisation or restriction, and any national provisions. Downstream users ask this question routinely, and a sheet that answers it saves an exchange of emails per customer.
What is the CLP classification of cyclohexane?
The harmonised classification for CAS 110-82-7 carries 6 hazard statements: H225, H304, H336, H315, H400, H410. In plain terms this means highly flammable liquid and vapour; may be fatal if swallowed and enters airways; may cause drowsiness or dizziness; causes skin irritation. 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.
Protective equipment and exposure controls
Personal protective equipment for CAS 110-82-7 is prescribed in section 8, alongside engineering controls that come first in the hierarchy. A sheet naming protective equipment without naming ventilation requirements has skipped the more important half.
Disposal route and waste classification
Section 13 for CAS 110-82-7 states the disposal route and any contaminated-packaging handling. Laboratories are audited on whether their waste stream matches what the sheet declares, so a vague section here becomes a finding on the laboratory rather than on the supplier.
How do I check if my SDS for cyclohexane is still valid?
If a sheet for cyclohexane is already in circulation, the useful first question is not whether to replace it but whether it is wrong, and if so in which section. Defects repeat across a catalogue, so three documents usually reveal what three hundred need.
What is the EC number for cyclohexane?
Alongside CAS 110-82-7, this substance carries EC number 203-806-2 and Annex VI index 601-017-00-1. 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.
Storage and handling in the document
Section 7 of the documentation for cyclohexane details handling and storage procedures, including incompatible materials, conditions to be avoided, and any segregation requirements resulting from its classification. Laboratories reviewing this section need explicit instructions rather than general warnings; for example, a statement like ‘store in a cool dry place’ is insufficient because it leaves the responsibility of specifying precise storage conditions to the personnel.
Why a correct sheet stops being correct
Classification under CLP moves with each Adaptation to Technical Progress. A sheet for CAS 110-82-7 written before the amendment that touched its entry keeps stating a classification the register no longer holds. Nothing in the document announces this — it reads exactly as it did on the day it was issued, which is precisely why revision dates are checked before content.
Identifiers that must agree
Three identifiers travel with this substance and all three have to agree: CAS 110-82-7, the Annex VI index number 601-017-00-1, and the name as it appears in the register. Mismatched identifiers are the quietest defect in a documentation set, because every individual document looks correct and only a cross-check reveals that they describe different things.
Which GHS pictograms apply to cyclohexane?
The label for cyclohexane 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 110-82-7, 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.
Documentation demand on the EU market
CAS 110-82-7 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.
Questions about documentation for cyclohexane
What is the CAS number of cyclohexane?
CAS 110-82-7. In CLP Annex VI the same substance carries index number 601-017-00-1, and both identifiers should appear in the documentation.
What hazard statements apply to CAS 110-82-7?
The harmonised entry lists H225, H304, H336, H315. 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 cyclohexane 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.
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📚 Scientific references (Chicago Author-Date) — click to expand
Batch management and laboratory certification standards — 13 independent sources (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
📜 Patents (public metadata)
no data
No public patent metadata was found for this substance in Crossref / OpenAlex at this time. Data will be updated automatically after the next cache refresh (24h).
📚 References (Chicago Author-Date) — click to expand
Wajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and Applications. https://doi.org/10.1186/s13660-021-02742-4
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
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.
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.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.
Sabatier, Paul, and Jean-Baptiste Senderens. 1899. "Action des métaux divisés sur les vapeurs alcooliques." Comptes rendus de l'Académie des sciences 128: 1173-1176.
Route 2: Clemmensen reduction of cyclohexanone (Zn(Hg) / HCl) (1913)
Conditions: Toluene/HCl reflux 110 C, 8-12 h; dean-stark removal of water
Yield: 80.0 %
Clemmensen, Erik. 1913. "Reduktion von Ketonen und Aldehyden zu den entsprechenden Kohlenwasserstoffen unter Anwendung von amalgamiertem Zink und Salzsäure." Berichte der deutschen chemischen Gesellschaft 46 (2): 1837-1843.
Route 3: Wolff-Kishner reduction of cyclohexanone (1946)
Named reaction: Wolff-Kishner reduction (Huang-Minlon)
Huang-Minlon. 1946. "A simple modification of the Wolff-Kishner reduction." Journal of the American Chemical Society 68 (12): 2487-2488.
General bibliography (Chicago):
March, Jerry, and Michael B. Smith. 2020. "March's Advanced Organic Chemistry: Reactions, Mechanisms, and Structure." 8th ed. Wiley.
Carey, Francis A., and Richard J. Sundberg. 2007. "Advanced Organic Chemistry, Part B: Reactions and Synthesis." 5th ed. Springer.
Corey, E. J., and Xue-Min Cheng. 1995. "The Logic of Chemical Synthesis." Wiley.
Greene, Theodora W., and Peter G. M. Wuts. 2014. "Greene's Protective Groups in Organic Synthesis." 5th ed. Wiley.
Smith, Michael B. 2020. "Organic Synthesis." 4th ed. Academic Press.
Carey, Francis A., and Richard J. Sundberg. 2007. "Advanced Organic Chemistry, Part A: Structure and Mechanisms." 5th ed. New York: Springer.
Anslyn, Eric V., and Dennis A. Dougherty. 2006. Modern Physical Organic Chemistry. Sausalito, CA: University Science Books.
Bretherick, Leslie. 1990. Bretherick's Handbook of Reactive Chemical Hazards. 4th ed. London: Butterworths.
Urben, Peter, ed. 2017. Bretherick's Handbook of Reactive Chemical Hazards. 8th ed. Oxford: Butterworth-Heinemann.
Yoshida, Tadao, Yusaku Iwata, Hiroshi Itoh, and Mitsuru Arai. 2009. Safe Storage of Reactive Chemicals. New York: Plenum Press.
Mortimer, Charles E. 2005. Chemistry: A Conceptual Approach. 9th ed. Belmont, CA: Wadsworth.
Engel, Thomas, and Philip Reid. 2013. Physical Chemistry. 3rd ed. Boston: Pearson.
Steinfeld, Jeffrey I., Joseph S. Francisco, and William L. Hase. 1998. Chemical Kinetics and Dynamics. 2nd ed. Upper Saddle River, NJ: Prentice Hall.
Houston, Paul L. 2001. Chemical Kinetics and Reaction Dynamics. New York: McGraw-Hill.
Eyring, Henry. 1935. "The Activated Complex in Chemical Reactions." Journal of Chemical Physics 3 (2): 107–115. https://doi.org/10.1063/1.1749604.
Kresge, A. Jerry. 2001. "Reaction kinetics in 100-year-old laboratories." Chemical Society Reviews 30 (4): 197–200. https://doi.org/10.1039/B100445F.
Brönsted, J. N. 1929. "Acid and Basic Catalysis." Chemical Reviews 5 (3): 231–338. https://doi.org/10.1021/cr60019a001.
Larock, Richard C. 2018. Comprehensive Organic Transformations: A Guide to Functional Group Preparations. 3rd ed. Hoboken, NJ: John Wiley & Sons.
Mundy, Bradford P., Michael G. Ellerd, and Frank G. Favaloro Jr. 2005. Name Reactions and Reagents in Organic Synthesis. 2nd ed. Hoboken, NJ: Wiley-Interscience.
Li, Jie Jack. 2014. Name Reactions: A Collection of Detailed Mechanisms and Synthetic Applications. 5th ed. Heidelberg: Springer.
Kürti, László, and Barbara Czakó. 2005. Strategic Applications of Named Reactions in Organic Synthesis. Burlington, MA: Elsevier Academic Press.
Trost, Barry M., and Ian Fleming, eds. 1991. Comprehensive Organic Synthesis: Selectivity, Strategy, and Efficiency in Modern Organic Chemistry. 9 vols. Oxford: Pergamon Press.
Jacobsen, Eric N., Andreas Pfaltz, and Hisashi Yamamoto, eds. 1999. Comprehensive Asymmetric Catalysis. 3 vols. Berlin: Springer.
Hartwig, John F. 2010. Organotransition Metal Chemistry: From Bonding to Catalysis. Sausalito, CA: University Science Books.
Crabtree, Robert H. 2014. The Organometallic Chemistry of the Transition Metals. 6th ed. Hoboken, NJ: John Wiley & Sons.
Negishi, Ei-ichi, ed. 2002. Handbook of Organopalladium Chemistry for Organic Synthesis. 2 vols. New York: Wiley-Interscience.
de Meijere, Armin, and François Diederich, eds. 2004. Metal-Catalyzed Cross-Coupling Reactions. 2nd ed. 2 vols. Weinheim: Wiley-VCH.
Berkessel, Albrecht, and Harald Gröger. 2005. Asymmetric Organocatalysis: From Biomimetic Concepts to Applications in Asymmetric Synthesis. Weinheim: Wiley-VCH.
Dalko, Peter I., ed. 2007. Enantioselective Organocatalysis: Reactions and Experimental Procedures. Weinheim: Wiley-VCH.
List, Benjamin, Richard A. Lerner, and Carlos F. Barbas III. 2000. "Proline-catalyzed direct asymmetric aldol reactions." Journal of the American Chemical Society 122 (10): 2395–2396. https://doi.org/10.1021/ja994280y.
MacMillan, David W. C. 2008. "The advent and development of organocatalysis." Nature 455 (7211): 304–308. https://doi.org/10.1038/nature07367.
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Sharpless, K. Barry. 2002. "Searching for new reactivity (Nobel lecture)." Angewandte Chemie International Edition 41 (12): 2024–2032. https://doi.org/10.1002/1521-3773(20020617)41:12<2024::AID-ANIE2024>3.0.CO;2-O.
Knowles, William S. 2002. "Asymmetric hydrogenations (Nobel lecture)." Angewandte Chemie International Edition 41 (12): 1998–2007. https://doi.org/10.1002/1521-3773(20020617)41:12<1998::AID-ANIE1998>3.0.CO;2-8.
Grubbs, Robert H. 2006. "Olefin-metathesis catalysts for the preparation of molecules and materials (Nobel lecture)." Angewandte Chemie International Edition 45 (23): 3760–3765. https://doi.org/10.1002/anie.200600680.
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Bertozzi, Carolyn R., Morten Meldal, and K. Barry Sharpless. 2023. "Click chemistry and bioorthogonal chemistry (Nobel lectures)." Angewandte Chemie International Edition 62 (16): e202300332. https://doi.org/10.1002/anie.202300332.
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Appl, Max. 2006. "Ammonia, 2. Production Processes." In Ullmann's Encyclopedia of Industrial Chemistry. Weinheim: Wiley-VCH. https://doi.org/10.1002/14356007.o02_o11.
Thiemann, Michael, Erich Scheibler, and Karl Wilhelm Wiegand. 2000. "Nitric Acid, Nitrous Acid, and Nitrogen Oxides." In Ullmann's Encyclopedia of Industrial Chemistry. Weinheim: Wiley-VCH. https://doi.org/10.1002/14356007.a17_293.
Hocking, Martin B. 2005. Handbook of Chemical Technology and Pollution Control. 3rd ed. Burlington, MA: Academic Press.
Corey, E. J., and László Kürti. 2010. Enantioselective Chemical Synthesis: Methods, Logic, and Practice. Direct Book Publishing.
Nicolaou, K. C., and E. J. Sorensen. 1996. Classics in Total Synthesis: Targets, Strategies, Methods. Weinheim: VCH.
Nicolaou, K. C., and Jason S. Chen. 2011. Classics in Total Synthesis III: Further Targets, Strategies, Methods. Weinheim: Wiley-VCH.
House, Herbert O. 1972. Modern Synthetic Reactions. 2nd ed. Menlo Park, CA: W. A. Benjamin.
Organic Syntheses, Inc. 2024. "Organic Syntheses Collective Volumes 1–10 (1932–2004) and Annual Volumes 1–100 (1922–2024)." Hoboken, NJ: Wiley. https://www.orgsyn.org/.
Paquette, Leo A., David Crich, Philip L. Fuchs, Gary A. Molander, and Andre B. Charette, eds. 2009. Encyclopedia of Reagents for Organic Synthesis (e-EROS). 2nd ed. Hoboken, NJ: Wiley. https://onlinelibrary.wiley.com/doi/book/10.1002/047084289X.
DOAWajahat Ali, Ali Turab, Juan J. Nieto. (2022). "On the novel existence results of solutions for a class of fractional boundary value problems on the cyclohexane graph". Journal of Inequalities and Applications. https://doi.org/10.1186/s13660-021-02742-4
Crystallographic data for 110-82-7 verified against COD (0 diffraction peaks). The 2θ values below allow identification of the polymorphic form by PXRD in the laboratory.
International Centre for Diffraction Data. 2024. PDF-4+ 2024. Newtown Square, PA: ICDD. 🔓
Allen, Frank H. 2002. "The Cambridge Structural Database: a quarter of a million crystal structures and rising." Acta Crystallographica B 58 (3): 380–388. https://doi.org/10.1107/S0108768102003890
Grazulis, Saulius, Adriana Merkys, Antanas Vaitkus, and Daniel Chateigner. 2012. "Computing stoichiometric molecular composition from crystal structures." Journal of Applied Crystallography 45 (6): 1241–1248. https://doi.org/10.1107/S0021889812042185Open Access
Cullity, B. D., and Stuart R. Stock. 2001. Elements of X-Ray Diffraction. 3rd ed. Upper Saddle River, NJ: Prentice Hall.
Jenkins, Ron, and Robert L. Snyder. 1996. Introduction to X-Ray Powder Diffractometry. New York: Wiley-Interscience. https://doi.org/10.1002/9781118520949
Giacovazzo, Carmelo, Hugo L. Monaco, Giuseppe Artioli, Davide Viterbo, Marco Milanesio, Gastone Gilli, Paola Gilli, Giuseppe Zanotti, Giampiero Ferraris, and Mario Catti. 2011. Fundamentals of Crystallography. 3rd ed. Oxford: Oxford University Press.
Dinnebier, Robert E., and Simon J. L. Billinge, eds. 2008. Powder Diffraction: Theory and Practice. Cambridge: Royal Society of Chemistry. https://doi.org/10.1039/9781847558237
United States Pharmacopeia. 2024. "Chapter <941> Characterization of Crystalline and Partially Crystalline Solids by X-Ray Powder Diffraction (XRPD)." USP-NF. Rockville, MD: USP. 🔓
FAQ — frequently asked questions about PXRD
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.
How does SCXRD differ from PXRD?
SCXRD (Single Crystal XRD) uses a single crystal and gives full three-dimensional structural data (atomic coordinates, bond lengths). PXRD uses a powder and gives a diffraction pattern. SCXRD is more accurate, but requires a good crystal. PXRD is faster, cheaper, and is used for phase identification, analysis of mixtures and quality control.
What is the 2θ angle in PXRD?
2θ is the angle between the incident beam and the diffracted beam, measured in degrees. Bragg's law (nλ = 2d·sinθ) relates the diffraction angle to the d-spacing between lattice planes. For Cu Kα (λ=1.54056 Å) typical peaks lie in the 5–70° range. Each peak corresponds to a different family of hkl planes.
What is the R-factor in crystallography?
The R-factor (residual factor) measures the agreement of a structural model with experimental data: R = Σ|Fo-Fc|/ΣFo. The lower it is, the better the quality of the structure. Values < 0.05 = high quality (the five per cent rule). Values > 0.10 suggest problems with the model or with the data. The R-factor is a standard quality criterion in the CSD and COD databases.
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 78 items
All scientific sources cited in the accordions above for CAS 110-82-7. Format: Chicago Manual of Style 17th ed., Author-Date system.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 110-82-7. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
PubChem. n.d. PubChem Compound Summary: CAS 110-82-7. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=110-82-7.
European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
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Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
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International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
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Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. "Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów." Dziennik Ustaw RP 2020 poz. 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010. National rules — Poland
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