Di-(2-ethylhexyl) terephthalate

CAS 6422-86-2  ·  C24H38O4  ·  MW 390.6 g/mol

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3D model Di-(2-ethylhexyl) terephthalate, CAS 6422-86-2, molecular formula C24H38O4, molar mass 390.6 g/mol
About Di-(2-ethylhexyl) terephthalate

Di-(2-ethylhexyl) terephthalate is a chemical compound registered under number CAS 6422-86-2, 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-1,4-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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC24H38O4
Molar mass390.6 g/mol
IUPACbis(2-ethylhexyl) benzene-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC
InChIKeyRWPICVVBGZBXNA-UHFFFAOYSA-N
logP (XLogP3)7.4
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 22932 ↗
Scientific literature

Related literature

8 articles · 7 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 8)

1987: number of articles 119872006: number of articles 12017: number of articles 12019: number of articles 220192020: number of articles 12024: number of articles 12026: number of articles 12026

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

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

Synonyms
Di-(2-ethylhexyl) terephthalate · 1,4-DEHT · RefChem:568745 · Eastman DOTP Plasticizer · 6422-86-2 · BIS(2-ETHYLHEXYL) TEREPHTHALATE · Kodaflex DOTP · Di(2-ethylhexyl) terephthalate · bis(2-ethylhexyl) benzene-1,4-dicarboxylate · 1,4-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester · dioctyl terepthalate · Terephthalic acid, bis(2-ethylhexyl) ester · MFCD00072256 · Eastman 168 · diethylhexyl terephthalate
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/22932
  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)
Di-(2-ethylhexyl) terephthalate (CAS 6422-86-2), C24H38O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

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Di-(2-ethylhexyl) terephthalate (CAS 6422-86-2), C24H38O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Di-(2-ethylhexyl) terephthalate · 6422-86-2
InChIKey
RWPICVVBGZBXNA-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Di-(2-ethylhexyl) terephthalate (CAS 6422-86-2)
License & provenance record
Di-(2-ethylhexyl) terephthalate (CAS 6422-86-2) →
MolGod molecule record
Di-(2-ethylhexyl) terephthalate →
Source data
PubChem CID 22932 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
639d4893bb43d198dcf9d63d8185ffc973ec4a04c133192966303655a6967d5e
MD5 (STL)
7050236fb9ff60cf883874d02e9ff601
Model identifier
MG-STL-6422-86-2
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

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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