Safety data sheet documentation for bis(2-ethylhexyl) phthalate (CAS 117-81-7), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H360FD). 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: 12 of 22 established.
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Structure 2D · 3D · SMILES · InChI · InChIKey
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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 Di(2-ethylhexyl) phthalate, CAS 117-81-7, molecular formula C24H38O4, molar mass 390.6 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.
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: Boiling point
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Boiling point
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 · 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: Boiling point
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Boiling point
Yin D, Li Y, Wu W et al.. (2026). "Di(2-ethylhexyl) phthalate exposure: Association with metabolic associated steatotic liver disease and underlying mechanisms.". Ecotoxicology and environmental safet
Zhang Z, Han H, Ding L et al.. (2026). "Di(2-ethylhexyl) phthalate induces male reproductive toxicity through mitophagy-dependent ferroptosis of spermatocytes in mice.". Free radical biology & medicin
Wang Z, Wang Y. (2025). "Mechanism exploration of di(2-ethylhexyl) phthalate (DEHP)-induced breast cancer via network toxicology and molecular docking analysis.". Scientific reports. https://doi.org/1
Xu L, Shi M, Qin G et al.. (2025). "Environmental pollutant Di-(2-ethylhexyl) phthalate induces asthenozoospermia: new insights from network toxicology.". Molecular diversity. https://doi.org/10.1007/
Hao JQ, Ran B, Hu SY et al.. (2025). "Exploring the link between Di-2-ethylhexyl phthalate (DEHP) exposure and muscle mass: A systematic investigation utilizing NHANES data analysis, network toxicolog
Linghu D, Zhu Z, Zhang D et al.. (2024). "Diethylhexyl phthalate induces immune dysregulation and is an environmental immune disruptor.". Journal of hazardous materials. https://doi.org/10.1016/j.jhaz
Tang L, Wang Y, Yan W et al.. (2024). "Exposure to di-2-ethylhexyl phthalate and breast neoplasm incidence: A cohort study.". The Science of the total environment. https://doi.org/10.1016/j.scitotenv.
Naohide Shinohara. (2023). "Bis(2-ethylhexyl) phthalate transfer from polyvinyl chloride sheet to several kinds of particles". Chemosphere. https://doi.org/10.1016/j.chemosphere.2023.139438
MOLECULE
Per-CAS bibliography (live from 13+ databases)
Sources: db:pubmed (7) · db:crossref (6)
db:pubmed
Yin D, Li Y, Wu W et al.. (2026). "Di(2-ethylhexyl) phthalate exposure: Association with metabolic associated steatotic liver disease and underlying mechanisms.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2026.120210 →
db:pubmed
Zhang Z, Han H, Ding L et al.. (2026). "Di(2-ethylhexyl) phthalate induces male reproductive toxicity through mitophagy-dependent ferroptosis of spermatocytes in mice.". Free radical biology & medicine. https://doi.org/10.1016/j.freeradbiomed.2026.01.014 →
db:pubmed
Wang Z, Wang Y. (2025). "Mechanism exploration of di(2-ethylhexyl) phthalate (DEHP)-induced breast cancer via network toxicology and molecular docking analysis.". Scientific reports. https://doi.org/10.1038/s41598-025-13201-1 →
db:pubmed
Xu L, Shi M, Qin G et al.. (2025). "Environmental pollutant Di-(2-ethylhexyl) phthalate induces asthenozoospermia: new insights from network toxicology.". Molecular diversity. https://doi.org/10.1007/s11030-024-10976-9 →
db:pubmed
Hao JQ, Ran B, Hu SY et al.. (2025). "Exploring the link between Di-2-ethylhexyl phthalate (DEHP) exposure and muscle mass: A systematic investigation utilizing NHANES data analysis, network toxicology and molecular docking approaches.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2025.118132 →
db:pubmed
Linghu D, Zhu Z, Zhang D et al.. (2024). "Diethylhexyl phthalate induces immune dysregulation and is an environmental immune disruptor.". Journal of hazardous materials. https://doi.org/10.1016/j.jhazmat.2024.136244 →
db:pubmed
Tang L, Wang Y, Yan W et al.. (2024). "Exposure to di-2-ethylhexyl phthalate and breast neoplasm incidence: A cohort study.". The Science of the total environment. https://doi.org/10.1016/j.scitotenv.2024.171819 →
db:crossref
Naohide Shinohara. (2023). "Bis(2-ethylhexyl) phthalate transfer from polyvinyl chloride sheet to several kinds of particles". Chemosphere. https://doi.org/10.1016/j.chemosphere.2023.139438 →
db:crossref
Yang Ling Kee, Sumona Mukherjee, Agamuthu Pariatamby. (2015). "Effective remediation of phenol,2,4-bis(1,1-dimethylethyl) and bis(2-ethylhexyl) phthalate in farm effluent using Guar gum – A plant based biopolymer". Chemosphere. https://doi.org/10.1016/j.chemosphere.2015.04.074 →
db:crossref
Lesa L. Aylward, Sean M. Hays, Michelle Gagné et al.. (2009). "Derivation of Biomonitoring Equivalents for di(2-ethylhexyl)phthalate (CAS No. 117-81-7)". Regulatory Toxicology and Pharmacology. https://doi.org/10.1016/j.yrtph.2009.09.001 →
db:crossref
Kenneth R. Harris. (2009). "Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je900284z →
Regulatory status of the substance
Inventories: EU / REACH Annex XIV, EU/SVHC, UK / SVHC, CA / DSL (toxic), AU/AICS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry Calculator
🧪 Chemical Data
CAS Number
117-81-7
Molecular formula
C24H38O4
Molar mass
390.6 g/mol
IUPAC name (EN)
bis(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChIKey
BJQHLKABXJIVAM-UHFFFAOYSA-N
📚 Related literature (20 articles)
Matched automatically from public bibliographic databases by text similarity. Not curated for this substance, and not part of the safety data sheet.
Lesa L. Aylward, Sean M. Hays, Michelle Gagné et al. · (2009) · Regulatory Toxicology and Pharmacology
TLDR This study reviews available health-based exposure guidance values for di(2-ethylhexyl)phthalate (DEHP) from Health Canada, the United States Environmental Protection Agency (U.S. EPA), the Agency for Toxic Substances and Disease Registry (ATSDR), th…
(1982) · National Toxicology Program technical report series
TLDR Di(2-ethylhexyl)phthalate was carcinogenic for F344 rats and B6C3F1 mice, causing increased incidences of female rats and male and female mice with hepatocellular carcinomas, and inducing an increased incidence of male rats with either hepato cell ca…
★☆☆☆☆OPENLIBRARY🔓 OPENUnited States. Agency for Toxic Substances and Disease Registry. 2002. "Toxicological profile for di(2-ethylhexyl)phthalate." U.S. Department of Health and Human Services, Public Health Service, Agency for Toxic Substances and Disease Registry.link[accessed: 2026-10-08]CC0 (metadata)
★☆☆☆☆OPENLIBRARY🔓 OPENSyracuse Research Corporation, United States. Agency for Toxic Substances and Disease Registry, United States. Environmental Protection Agency.. 2000. "Toxicological profile for di(2-ethylhexyl)phthalate." the Dept., Public Health Service, the Agency.link[accessed: 2026-10-08]CC0 (metadata)
📡 Spectroscopy — CAS 117-81-7
NMR spectroscopy — source records
Earlier NMR results on this page remain available: Live Spectra (NMRShiftDB card).
Structure identity: BJQHLKABXJIVAM-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.
¹H NMR
¹H NMR — Deposited as experimental; the source reports no measurement details (solvent, temperature, spectrometer frequency not reported) — nmrshiftdb2:spectrum:30129419
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
0.9
H29 H30 H31 H32 H33 H34
not reported by the source
ambiguous
0.92
H23 H24 H25 H26 H27 H28
not reported by the source
ambiguous
1.63
H1 H2
not reported by the source
ambiguous
4.218
H15 H16 H17 H18
not reported by the source
ambiguous
7.52
H37 H38
not reported by the source
ambiguous
7.7
H35 H36
not reported by the source
ambiguous
Source
nmrshiftdb2
Spectrum ID
30129419
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
2026-09-30T01:44:16Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
ambiguous 6
¹³C NMR
¹³C NMR — Deposited as experimental; the source reports no measurement details (solvent, temperature, spectrometer frequency not reported) — nmrshiftdb2:spectrum:20131172
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
11.02
C13 C14
Q
ambiguous
14.06
C15 C16
Q
ambiguous
23.05
C11 C12
T
ambiguous
23.84
C5 C6
T
ambiguous
29.01
C7 C8
T
ambiguous
30.46
C3 C4
T
ambiguous
38.84
C1 C2
D
ambiguous
68.16
C9 C10
T
ambiguous
128.84
C21 C22
D
ambiguous
130.9
C23 C24
D
ambiguous
132.59
C19 C20
S
ambiguous
167.72
C17 C18
S
ambiguous
Source
nmrshiftdb2
Spectrum ID
20131172
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
2026-09-30T01:44:16Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
ambiguous 12
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:60021928
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
13.8
C15 C16
Q
group
22.8
C11 C12
T
group
28.7
C7 C8
T
group
30.2
C3 C4
T
group
38.6
C1 C2
D
group
23.6
C5 C6
T
group
10.7
C13 C14
Q
group
67.8
C9 C10
T
group
167.5
C17 C18
S
group
132.3
C19 C20
S
group
128.5
C21 C22
D
group
130.7
C23 C24
D
group
Source
nmrshiftdb2
Spectrum ID
60021928
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
2026-09-30T01:44:16Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 12
¹³C NMR — Predicted by HOSE code using nmrshiftdb2 data (calculated, not measured) — nmrshiftdb2:spectrum:70148464
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
13.99
C15 C16
Q
group
22.97
C11 C12
T
group
29.04
C7 C8
T
group
30.61
C3 C4
T
group
39.44
C1 C2
D
group
23.98
C5 C6
T
group
11.14
C13 C14
Q
group
69.82
C9 C10
T
group
167.88
C17 C18
S
group
132.7
C19 C20
S
group
129.72
C21 C22
D
group
130.45
C23 C24
D
group
Source
nmrshiftdb2
Spectrum ID
70148464
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
2026-09-30T01:44:16Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
group 12
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: Deposited as experimental; the source reports no measurement details (solvent, temperature, spectrometer frequency not reported) Basis: these values match NMRShiftDB record nmrshiftdb2:30129419; type as classified by MolGod from that record.
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🔗 Source
About the downloads (Type of data: Deposited as experimental; the source reports no measurement details (solvent, temperature, spectrometer frequency not reported)) 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. ⓘ Single source ★★☆☆☆
IR — Fourier-transform infrared
Loading IR — Fourier-transform infrared…
MS — Mass spectrometry (EI 70eV)
Loading MS — Mass spectrometry (EI 70eV)…
🧮 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) (9 peaks)
The IR (infrared) spectrum contains 9 structurally identified bands (out of 12 detected in total: 3 outside recognised ranges). 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: 1,462.0 cm⁻¹ (weak (w)), 2,886.0 cm⁻¹ (medium (m)), 2,942.0 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.
C=O stretch (ester)COOR● high
Band "C=O stretch (ester)" appears in cases: 1,742.0 cm⁻¹ (strong (s)). Ester C=O is \"sharp\" and higher than a ketone's — the ester oxygen (-O-) shifts the double bond toward higher frequencies.
C–O stretch (alcohol primary, ester)CO● medium
Band "C–O stretch (alcohol primary, ester)" appears in cases: 1,038.0 cm⁻¹ (weak (w)), 1,070.0 cm⁻¹ (medium (m)). The functional group is identified based on its characteristic range (Pavia/Silverstein) — the precise physical mechanism depends on the nearest chemical neighbors.
C–H out-of-plane bend (aromatic substitution pattern)aromatic_sub● medium
Band "C–H out-of-plane bend (aromatic substitution pattern)" appears in cases: 742.0 cm⁻¹ (weak (w)). The functional group is identified based on its characteristic range (Pavia/Silverstein) — the precise physical mechanism depends on the nearest chemical neighbors.
C–O stretch (alcohol/ether)C-O_ether● medium
Band "C–O stretch (alcohol/ether)" appears in cases: 1,270.0 cm⁻¹ (strong (s)). The functional group is identified based on its characteristic range (Pavia/Silverstein) — the precise physical mechanism depends on the nearest chemical neighbors.
C–H bend (CH3 symmetric — gem-dimethyl)gem-CH3● medium
Band "C–H bend (CH3 symmetric — gem-dimethyl)" appears in cases: 1,382.0 cm⁻¹ (weak (w)). The functional group is identified based on its characteristic range (Pavia/Silverstein) — the precise physical mechanism depends on the nearest chemical neighbors.
📚 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 Di(2-ethylhexyl) phthalate?
Di(2-ethylhexyl) phthalate (CAS 117-81-7) is a chemical compound with the molecular formula C24H38O4 and a molecular weight of 390.6 g/mol.
Helpful?
What is the CAS number of Di(2-ethylhexyl) phthalate?
The CAS number for Di(2-ethylhexyl) phthalate is 117-81-7.
Helpful?
What is the chemical formula of Di(2-ethylhexyl) phthalate?
The molecular formula of Di(2-ethylhexyl) phthalate is C24H38O4.
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➕ 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).
⚠️ Danger
🫁GHS08Health hazard
🚨 Hazard statements (H)
H360FD — May damage fertility. May damage the unborn child
🛡 Precautionary statements (P)
P203 — Obtain, read and follow all safety instructions before use
✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 607-317-00-9.
Reference (Chicago): European Chemicals Agency. "bis(2-ethylhexyl) phthalate; di-(2-ethylhexyl) phthalate; DEHP, Index No. 607-317-00-9." 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.
⚠ IARC — Group 2B:
possibly carcinogenic to humans.
(Independent assessment of carcinogenicity evidence by IARC/WHO — supplements the CLP classification above.)
Reference (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 117-81-7. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Classification from the local MOL-GOD list (snapshot) — unverified against the current IARC list. Verify
Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.
☢️ Toxicological data (IARC + EPA CTX)
🧬 IARC Carcinogen Classification
IARC classification:
Group 2B
Classification from a local MOL-GOD snapshot — unverified against the current IARC list (verify).
🌍 Ecotoxicology & environmental fate (SDS sec. 8/12)
LC₅₀ (fish):
38 mg/L (Cyprinus carpio, 96 h)
EC₅₀ (Daphnia):
0.133 mg/L (Daphnia pulex, 48 h)
ED — animal studies (sec. 11.2):
Luteinizing hormone (Sus scrofa) [https://doi.org/10.1016/j.reprotox.2005.07.012]; Testosterone (Sus scrofa) [https://doi.org/10.1016/j.reprotox.2005.07.012] — source: US EPA ECOTOX (evidence of effect, not a regulatory ED classification).
ED — aquatic organisms (sec. 12.7):
17-beta Estradiol (Clarias gariepinus) [https://doi.org/10.1016/j.ygcen.2017.09.007]; Testosterone (Danio rerio) [https://doi.org/10.1016/j.envpol.2017.11.025]; Luteinizing hormone (Carassius gibelio) — source: US EPA ECOTOX (evidence of effect, not a regulatory ED classification).
Source: U.S. EPA ECOTOX Knowledgebase — https://cfpub.epa.gov/ecotox/
Yin D, Li Y, Wu W et al.. (2026). "Di(2-ethylhexyl) phthalate exposure: Association with metabolic associated steatotic liver disease and underlying mechanisms.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2026.120210 [DOI]
Zhang Z, Han H, Ding L et al.. (2026). "Di(2-ethylhexyl) phthalate induces male reproductive toxicity through mitophagy-dependent ferroptosis of spermatocytes in mice.". Free radical biology & medicine. https://doi.org/10.1016/j.freeradbiomed.2026.01.014 [DOI]
Wang Z, Wang Y. (2025). "Mechanism exploration of di(2-ethylhexyl) phthalate (DEHP)-induced breast cancer via network toxicology and molecular docking analysis.". Scientific reports. https://doi.org/10.1038/s41598-025-13201-1 [DOI]
Xu L, Shi M, Qin G et al.. (2025). "Environmental pollutant Di-(2-ethylhexyl) phthalate induces asthenozoospermia: new insights from network toxicology.". Molecular diversity. https://doi.org/10.1007/s11030-024-10976-9 [DOI]
Hao JQ, Ran B, Hu SY et al.. (2025). "Exploring the link between Di-2-ethylhexyl phthalate (DEHP) exposure and muscle mass: A systematic investigation utilizing NHANES data analysis, network toxicology and molecular docking approaches.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2025.118132 [DOI]
Linghu D, Zhu Z, Zhang D et al.. (2024). "Diethylhexyl phthalate induces immune dysregulation and is an environmental immune disruptor.". Journal of hazardous materials. https://doi.org/10.1016/j.jhazmat.2024.136244 [DOI]
Tang L, Wang Y, Yan W et al.. (2024). "Exposure to di-2-ethylhexyl phthalate and breast neoplasm incidence: A cohort study.". The Science of the total environment. https://doi.org/10.1016/j.scitotenv.2024.171819 [DOI]
Naohide Shinohara. (2023). "Bis(2-ethylhexyl) phthalate transfer from polyvinyl chloride sheet to several kinds of particles". Chemosphere. https://doi.org/10.1016/j.chemosphere.2023.139438 [DOI]
Yang Ling Kee, Sumona Mukherjee, Agamuthu Pariatamby. (2015). "Effective remediation of phenol,2,4-bis(1,1-dimethylethyl) and bis(2-ethylhexyl) phthalate in farm effluent using Guar gum – A plant based biopolymer". Chemosphere. https://doi.org/10.1016/j.chemosphere.2015.04.074 [DOI]
Lesa L. Aylward, Sean M. Hays, Michelle Gagné et al.. (2009). "Derivation of Biomonitoring Equivalents for di(2-ethylhexyl)phthalate (CAS No. 117-81-7)". Regulatory Toxicology and Pharmacology. https://doi.org/10.1016/j.yrtph.2009.09.001 [DOI]
Kenneth R. Harris. (2009). "Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je900284z [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. 🔗
🚨 Emergency procedure — chemical spillHealth hazard
CAS 117-81-7GHS:H360FD💨 Ventilation
🥽 PPE — Personal protective equipment
Goggles:Yes
Suit:lab coat
Respirator:type A2 filter (organic vapours) — EN 14387:2004+A1:2008
📦 Small spill (<1L) — absorbent: inert mineral (vermiculite)
⚠️ GENERIC procedure derived from the GHS classification (no curated data for this CAS). Always follow the supplier's current Safety Data Sheet (SDS).
1. Minimize exposure — restrict access by unauthorized persons.
2. Full PPE + respiratory protection; no dust/vapor generation.
3. Sealed, labeled container.
4. Wash the area with water; treat residues and absorbent as hazardous waste.
🛢️ Large spill (>1L) ⚠️ Hazardous material
1. Evacuate; entry only in full PPE with respiratory protection.
2. Contain; avoid dispersal; follow the site procedure for CMR/STOT substances.
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: Medium; Soil: Low; ❌ 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)Irritant
🧤 Gloves
Standard nitrile >0.1 mm EN 374-1 typ C
Standard protection against dermal irritation
👁️ Safety Glasses / Goggles
EN 166 D
Protection against solid particles and droplets; basic category
🥼 Lab Coat / Coverall
Standard cotton lab coat EN 13688
Standard buttoned long sleeve
💨 Ventilation
4 ACH(air changes/hour) General laboratory ventilation
4 ACH minimum for open operations; fume hood for concentrated dusts
📚 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 117-81-7.
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)
❓ADR transport (international agreement)to be verified
How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).
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
❓SVHC notification (Substances of Very High Concern)to be verified
How to comply: In the MOL-GOD dataset flagged as a POSSIBLE SVHC candidate (DEHP (endocrine disruptor)), but the entry is UNVERIFIED against the full ECHA candidate list — confirm in the ECHA Candidate List BEFORE any declaration (REACH art. 59).
▣REACH Annex XVII (use/marketing restrictions)required
How to comply: Substance subject to a REACH Annex XVII restriction (entry 28–30): CMR category 1A/1B — not for supply to the general public (professional users only). Check the conditions for placing on the market/use and the note in SDS section 15.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Annex XVII — restrictions on manufacture, placing on the market and use
⚠️ REACH Annex XVII (entry 28–30): CMR category 1A/1B — not for supply to the general public (professional users only).
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: 117-81-7 ·
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
Di(2-ethylhexyl) phthalate
Formula
C24H38O4
logP (XLogP3)
7.40
Mass (g/mol)
390.6
Polarity
Hydrophobic (non-polar)
⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.
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 = 8..
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 117-81-7 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:—
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Solubility vs temperature
🌐 Hansen Solubility Sphere (3D)
⚠️ The Hansen parameters for this substance fall outside the range of the method.
At least one of the δD/δP/δH parameters fell outside the domain of validity of the group contribution method (Hoftyzer–Van Krevelen), so the position of the molecule in Hansen space is unknown. The distance Ra is measured FROM THAT POINT — it cannot be calculated without knowing the point. The sphere and the distance table have been omitted rather than filled with numbers that have nothing behind them. Where a solubility measurement exists, it is shown in the table below.
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) Target molecule: δD=outside the method's range,
δP=outside the method's range,
δH=outside the method's range8
Substance Name: Bis(2-ethylhexyl) phthalate (DEHP) EC Number: 204-211-0 CAS Number: 117-81-7 MEMBER STATE COMMITTEE SUPPORT DOCUMENT FOR IDENTIFICATION OF BIS(2-ETHYLHEXYL) PHTHALATE (DEHP) AS A SUBSTANCE OF VERY HIGH CONCERN BECAUSE OF ITS ENDOCRINE DISRUPTING PROPERTIES WHICH CAUSE PROBABLE SERIOU
(2014)
Why it matters:
Selected by multi-criteria score (citations + recency + topic + historical + OA).
SCORE 2.1MechanismCitations: 1Influential: 1
🎯 Related research topics (TF-IDF)10 tags
📊 Automatically extracted topics from the abstracts of 16 publications for CAS 117-81-7.
Algorithm: TF-IDF (Salton & Buckley 1988) — term frequency × inverse document frequency.
📊 Citation graph for CAS 117-81-7.
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Import documentation for CAS 117-81-7 (bis(2-ethylhexyl) phthalate), compiled from the binding classification rather than from a supplier’s summary. The product is the document.
bis(2-ethylhexyl) phthalate (CAS 117-81-7) at a glance
Substance – bis(2-ethylhexyl) phthalate
CAS number – 117-81-7
EC number – 204-211-0
CLP Annex VI index number – 607-317-00-9
Also known as – di-(2-ethylhexyl) phthalate, DEHP
Hazard statements – H360FD (may damage fertility and the unborn child)
Hazard classes – Repr. 1B
Label pictograms – GHS08
Signal word – Danger
Entry current as of – CLP00
CMR classification – yes, classified as carcinogenic, mutagenic or toxic for reproduction
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.
How do I check if my SDS for bis(2-ethylhexyl) phthalate is still valid?
If a document concerning bis(2-ethylhexyl) phthalate is already in circulation, the initial consideration should be whether it is incorrect rather than whether to replace it, and if incorrect, in which specific sections. Errors tend to recur across a range of documents; therefore, examining three documents often provides insights that would otherwise require reviewing three hundred.
Is bis(2-ethylhexyl) phthalate on the SVHC candidate list?
Yes — bis(2-ethylhexyl) phthalate appears on the candidate list of substances of very high concern (added 2008-10-28, reason: ED,CMR). 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. It is also listed in Annex XIV, with a sunset date of 2015-02-21. Once a substance reaches Annex XIV, continued use in the Union requires an authorisation granted for a named use — a supplier relationship alone is not a legal basis. Outside the Union the same substance appears on AICS (AU), DSL — toxic (CA). Exporters are read against the list of the destination, not of the origin.
Storage and handling in the document
Section 7 of the documentation for bis(2-ethylhexyl) phthalate 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.
Is bis(2-ethylhexyl) phthalate classified as a CMR substance?
CAS 117-81-7 is classified as a CMR substance (H360FD). That status changes the obligations attached to every shipment: workplace exposure documentation, restrictions on supply to the general public, and substitution pressure from downstream users who must justify continued use. A safety data sheet for a CMR substance is read more closely than any other, because the classification itself invites scrutiny.
What is the EC number for bis(2-ethylhexyl) phthalate?
Alongside CAS 117-81-7, this substance carries EC number 204-211-0 and Annex VI index 607-317-00-9. 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.
How is bis(2-ethylhexyl) phthalate classified for road, sea and air transport?
The transport classification for bis(2-ethylhexyl) phthalate falls under section 14 and varies depending on the mode of transport: ADR for road, IMDG for sea, and IATA for air. A document that prints all three classifications without specifying which one applies places the responsibility on the shipper to select the correct one, and it is the shipper who faces penalties for making an incorrect choice.
Which GHS pictograms apply to bis(2-ethylhexyl) phthalate?
The label for bis(2-ethylhexyl) phthalate carries GHS08 (health hazard), with the signal word Danger. These are not chosen by the supplier: CLP Annex VI states them for CAS 117-81-7, 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.
What is the CLP classification of bis(2-ethylhexyl) phthalate?
The harmonised classification for CAS 117-81-7 carries 1 hazard statement: H360FD. In plain terms this means may damage fertility and the unborn child. 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.
What must the label for bis(2-ethylhexyl) phthalate contain?
The supply label for bis(2-ethylhexyl) phthalate 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 H360FD 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.
Identifiers that must agree
This substance is identified by three specific codes: the CAS number 117-81-7, the Annex VI index number 607-317-00-9, and the name listed in the register. It is essential that these identifiers match, as any discrepancy represents the most subtle error in documentation. While individual documents may appear correct on their own, cross-verification can reveal that they refer to different entities.
What do customs check when importing bis(2-ethylhexyl) phthalate?
When a consignment of bis(2-ethylhexyl) phthalate 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 117-81-7 will hold the pallet regardless of how complete the remaining fifteen sections are.
Stability, reactivity and incompatibilities
Incompatibilities for bis(2-ethylhexyl) phthalate belong in section 10 and must not contradict the storage guidance in section 7. Where a sheet lists a material as incompatible in one section and acceptable in another, the document has stopped being usable.
Accidental release and containment
Emergency procedures for bis(2-ethylhexyl) phthalate are designed for immediate action during an incident, with section 6 focusing on efficiency: outlining what should be evacuated, what materials are appropriate for containment, and which substances must not be used in the process.
Disposal route and waste classification
Waste arising from bis(2-ethylhexyl) phthalate is classified by the holder, but the sheet has to supply the information that classification rests on. That is why section 13 and section 2 are read together, and why a mismatch between them is treated as a defect.
First-aid content and why it is read first
When an exposure to bis(2-ethylhexyl) phthalate happens, nobody reads sixteen sections. They read section 4, and they read it in the language of the person holding the sheet. Both facts should shape how that section is written and translated.
Questions about documentation for bis(2-ethylhexyl) phthalate
Do I need a safety data sheet to import bis(2-ethylhexyl) phthalate into the EU?
Yes. A sheet compiled to Annex II of REACH must exist before the first consignment moves, and it must be held by the entity placing the substance on the Union market.
What is the CAS number of bis(2-ethylhexyl) phthalate?
CAS 117-81-7. In CLP Annex VI the same substance carries index number 607-317-00-9, and both identifiers should appear in the documentation.
Is bis(2-ethylhexyl) phthalate a CMR substance?
Yes. The harmonised classification places it among substances classified as carcinogenic, mutagenic or toxic for reproduction, which changes workplace documentation and supply restrictions.
What hazard statements apply to CAS 117-81-7?
The harmonised entry lists H360FD. These are binding across the Union and may not be softened by a self-classification.
MolGod.org issues documentation and does not sell, supply or ship chemical substances. CAS 117-81-7 identifies the subject of this document.
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Who prepares the document
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If the available evidence is insufficient to support a defensible document for this CAS number and your product specification, we will not invent the missing values. You may choose a refund, store credit or a documented gap report.
The supplier placing the substance or mixture on the market remains responsible for ensuring that the final safety data sheet matches the material, its identified uses and their legal role in the supply chain.
📚 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
Yin D, Li Y, Wu W et al.. (2026). "Di(2-ethylhexyl) phthalate exposure: Association with metabolic associated steatotic liver disease and underlying mechanisms.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2026.120210
Zhang Z, Han H, Ding L et al.. (2026). "Di(2-ethylhexyl) phthalate induces male reproductive toxicity through mitophagy-dependent ferroptosis of spermatocytes in mice.". Free radical biology & medicine. https://doi.org/10.1016/j.freeradbiomed.2026.01.014
Wang Z, Wang Y. (2025). "Mechanism exploration of di(2-ethylhexyl) phthalate (DEHP)-induced breast cancer via network toxicology and molecular docking analysis.". Scientific reports. https://doi.org/10.1038/s41598-025-13201-1
Xu L, Shi M, Qin G et al.. (2025). "Environmental pollutant Di-(2-ethylhexyl) phthalate induces asthenozoospermia: new insights from network toxicology.". Molecular diversity. https://doi.org/10.1007/s11030-024-10976-9
Hao JQ, Ran B, Hu SY et al.. (2025). "Exploring the link between Di-2-ethylhexyl phthalate (DEHP) exposure and muscle mass: A systematic investigation utilizing NHANES data analysis, network toxicology and molecular docking approaches.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2025.118132
Linghu D, Zhu Z, Zhang D et al.. (2024). "Diethylhexyl phthalate induces immune dysregulation and is an environmental immune disruptor.". Journal of hazardous materials. https://doi.org/10.1016/j.jhazmat.2024.136244
Tang L, Wang Y, Yan W et al.. (2024). "Exposure to di-2-ethylhexyl phthalate and breast neoplasm incidence: A cohort study.". The Science of the total environment. https://doi.org/10.1016/j.scitotenv.2024.171819
Naohide Shinohara. (2023). "Bis(2-ethylhexyl) phthalate transfer from polyvinyl chloride sheet to several kinds of particles". Chemosphere. https://doi.org/10.1016/j.chemosphere.2023.139438
Yang Ling Kee, Sumona Mukherjee, Agamuthu Pariatamby. (2015). "Effective remediation of phenol,2,4-bis(1,1-dimethylethyl) and bis(2-ethylhexyl) phthalate in farm effluent using Guar gum – A plant based biopolymer". Chemosphere. https://doi.org/10.1016/j.chemosphere.2015.04.074
Lesa L. Aylward, Sean M. Hays, Michelle Gagné et al.. (2009). "Derivation of Biomonitoring Equivalents for di(2-ethylhexyl)phthalate (CAS No. 117-81-7)". Regulatory Toxicology and Pharmacology. https://doi.org/10.1016/j.yrtph.2009.09.001
Kenneth R. Harris. (2009). "Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je900284z
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.
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 79 items
All scientific sources cited in the accordions above for CAS 117-81-7. Format: Chicago Manual of Style 17th ed., Author-Date system.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 117-81-7. 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 117-81-7. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=117-81-7.
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.
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. https://www.cdc.gov/niosh/ncpc/default.html.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 117-81-7. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
📄 Scientific articles (peer-reviewed)
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.
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.
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.
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
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/.
Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
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📜 License & provenancePREDICTED MODEL · NOT VERIFIED
PREDICTED MODEL — NOT VERIFIED computed by MolGod Scientific · experimental feature (beta) · may contain errors
No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.
2 stereo element(s) undefined in the source record (2 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.
Methods and references
RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
