Diisooctyl Sebacate

CAS 27214-90-0  ·  C26H50O4  ·  MW 426.7 g/mol

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3D model Diisooctyl Sebacate, CAS 27214-90-0, molecular formula C26H50O4, molar mass 426.7 g/mol
About Diisooctyl Sebacate

Diisooctyl Sebacate is a chemical compound registered under number CAS 27214-90-0, with the molecular formula C26H50O4, and a molar mass of 426.7 g/mol.

The molecule contains 80 atoms connected by 79 chemical bonds. The full systematic IUPAC name of this compound is bis(6-methylheptyl) decanedioate. 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 = 9 (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 formulaC26H50O4
Molar mass426.7 g/mol
IUPACbis(6-methylheptyl) decanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C
InChIKeyZWYAVGUHWPLBGT-UHFFFAOYSA-N
logP (XLogP3)9
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 117949 ↗
Scientific literature

Brak articles naukowych dla CAS 27214-90-0 w PubMed / OpenAlex / Semantic Scholar.

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/117949
  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)
Diisooctyl Sebacate (CAS 27214-90-0), C26H50O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-27214-90-0-ENGRAVED · 885,718 △ · 42 MB · SHA-256 5a4a107274340d6f

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Diisooctyl Sebacate (CAS 27214-90-0), C26H50O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-27214-90-0-NORMAL · 33,376 △ · 2 MB · SHA-256 eb292f6769199fd1

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Model
Diisooctyl Sebacate · 27214-90-0
InChIKey
ZWYAVGUHWPLBGT-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Diisooctyl Sebacate (CAS 27214-90-0)
License & provenance record
Diisooctyl Sebacate (CAS 27214-90-0) →
MolGod molecule record
Diisooctyl Sebacate →
Source data
PubChem CID 117949 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
eb292f6769199fd1f3bfdd3ce5948dae5d8ef5d621e5079f2db23a759269198a
MD5 (STL)
ca3e63f3317e62c3abd4b21d02dc19e9
Model identifier
MG-STL-27214-90-0
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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