Dioctyl Adipate

CAS 123-79-5  ·  C22H42O4  ·  MW 370.6 g/mol

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3D model Dioctyl Adipate, CAS 123-79-5, molecular formula C22H42O4, molar mass 370.6 g/mol

Model views

  • Dioctyl Adipate (CAS 123-79-5) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Dioctyl Adipate (CAS 123-79-5) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Dioctyl Adipate (CAS 123-79-5) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Dioctyl Adipate (CAS 123-79-5) – 2D structure, MolGod Viewer
    2D structure

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About Dioctyl Adipate

Dioctyl Adipate is a chemical compound registered under number CAS 123-79-5, with the molecular formula C22H42O4, and a molar mass of 370.6 g/mol.

The molecule contains 68 atoms connected by 67 chemical bonds. The full systematic IUPAC name of this compound is dioctyl hexanedioate. 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 formulaC22H42O4
Molar mass370.6 g/mol
IUPACdioctyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIKeyNEHDRDVHPTWWFG-UHFFFAOYSA-N
logP (XLogP3)7.4
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 31271 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Brak articles naukowych dla CAS 123-79-5 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Dioctyl adipate · 123-79-5 · Dioctyl hexanedioate · Di-n-octyl adipate · Hexanedioic acid, dioctyl ester · Dicaprylyl adipate · Adipic acid, dioctyl ester · 1,6-dioctyl hexanedioate · 2BD76YG9SI · NSC-16201 · FEMA NO. 4476 · DEHA compound · RefChem:920377 · di-2-ethyl-hexyl adipate · DTXCID701606
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.

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/31271
  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)
Dioctyl Adipate (CAS 123-79-5), C22H42O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-123-79-5-ENGRAVED · 761,050 △ · 36 MB · SHA-256 396b655deec702e3

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Dioctyl Adipate (CAS 123-79-5), C22H42O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-123-79-5-NORMAL · 28,384 △ · 1 MB · SHA-256 308b3bea288504f6

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Model
Dioctyl Adipate · 123-79-5
InChIKey
NEHDRDVHPTWWFG-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Dioctyl Adipate (CAS 123-79-5)
License & provenance record
Dioctyl Adipate (CAS 123-79-5) →
MolGod molecule record
Dioctyl Adipate →
Source data
PubChem CID 31271 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
308b3bea288504f601b68f143475906134efb37e389644153d812497c9f7087c
MD5 (STL)
76773b06b514ffff48b31cc994e50b1d
Model identifier
MG-STL-123-79-5
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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