Diethylhexyl phthalate

Di(2-ethylhexyl) phthalate

CAS 117-81-7  ·  C24H38O4  ·  MW 390.6 g/mol

Diethylhexyl phthalate (CAS 117-81-7) — full MolGod record →
Safety data sheet with all sections: GHS classification, transport, regulatory status, spectra, 3D model and literature.
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3D model Di(2-ethylhexyl) phthalate, CAS 117-81-7, molecular formula C24H38O4, molar mass 390.6 g/mol

Model views

  • Diethylhexyl phthalate (CAS 117-81-7) – ball-and-stick model (flat projection), MolGod Viewer
    ball-and-stick model (flat projection)
  • Diethylhexyl phthalate (CAS 117-81-7) – skeletal model (flat projection), MolGod Viewer
    skeletal model (flat projection)
  • Diethylhexyl phthalate (CAS 117-81-7) – 2D structure, MolGod Viewer
    2D structure

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🖨️ 3D print model & licensePREDICTED MODEL · NOT VERIFIEDMolGod_Print3D_1
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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/8343
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
diethylhexyl phthalate (CAS 117-81-7), C24H38O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG_919-816-101-35 · engraved · 769,636 △ · 37 MB · SHA-256 26783902156695af

Download 3D model: Diethylhexyl phthalate, C24H38O4, CAS 117-81-7 · ENGRAVED (C, H, O) · 37 MB

diethylhexyl phthalate (CAS 117-81-7), C24H38O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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License & provenance ↓

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About Diethylhexyl phthalate

Diethylhexyl phthalate is a chemical compound registered under number CAS 117-81-7, with the molecular formula C24H38O4, and a molar mass of 390.6 g/mol.

The molecule contains 66 atoms connected by 66 chemical bonds. The full systematic IUPAC name of this compound is bis(2-ethylhexyl) benzene-1,2-dicarboxylate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 7.4 (positive value, a lipophilic compound), polar surface area PSA = 52.6 Ų, 0 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC24H38O4
Molar mass390.6 g/mol
IUPACbis(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChIKeyBJQHLKABXJIVAM-UHFFFAOYSA-N
logP (XLogP3)7.4
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 8343 ↗
GHS safety

Signal word: Danger

GHS08
GHS08

? — H360FD — May damage fertility. May damage the unborn child

Scientific literature

Related literature

20 articles · 10 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 20)

1982: number of articles 219822001: number of articles 12006: number of articles 12009: number of articles 12014: number of articles 120142020: number of articles 12022: number of articles 12025: number of articles 22026: number of articles 102026

Bar height = number of articles in a given year. Hover over a bar to see details.

Lesa L. Aylward, Sean M. Hays, Michelle Gagné et al. (2009) · Regulatory Toxicology and Pharmacology
AI Summary
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), the European Chemicals Bureau (ECB), and the European Food Safety Authority (EFSA).
Cytowania: 44Influential: 5$ PaywallDOI ↗
(1982) · National Toxicology Program technical report series
AI Summary
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 carcinomas or neoplastic nodules.
Cytowania: 43Influential: 3$ PaywallPubMed ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Bis(2-ethylhexyl) phthalate · 117-81-7 · Di(2-ethylhexyl) phthalate · Di(2-ethylhexyl)phthalate · Etalon · Ethylhexyl phthalate · Vinicizer 80 · Dioctylphthalate · Hercoflex 260 · Nuoplaz dop · RC plasticizer DOP · Hatcol dop · Reomol dop · Sansocizer DOP · Ergoplast FDO
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/8343
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Model
diethylhexyl phthalate · 117-81-7
InChIKey
BJQHLKABXJIVAM-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — diethylhexyl phthalate (CAS 117-81-7)
License & provenance record
diethylhexyl phthalate (CAS 117-81-7) →
MolGod molecule record
diethylhexyl phthalate →
Source data
PubChem CID 8343 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
fea9918b059d4f28e56020829d510d689b881358c0ff63032d646ab1b0eb998e
MD5 (STL)
32a4949c464dad79df88534eb5317e40
MolGod Identification Number
MG_919-816-101-35
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet
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