Dibutyl Sebacate

CAS 109-43-3  ·  C18H34O4  ·  MW 314.5 g/mol

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3D model Dibutyl Sebacate, CAS 109-43-3, molecular formula C18H34O4, molar mass 314.5 g/mol

Model views

  • Dibutyl Sebacate (CAS 109-43-3) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Dibutyl Sebacate (CAS 109-43-3) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Dibutyl Sebacate (CAS 109-43-3) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Dibutyl Sebacate (CAS 109-43-3) – 2D structure, MolGod Viewer
    2D structure

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About Dibutyl Sebacate

Dibutyl Sebacate is a chemical compound registered under number CAS 109-43-3, with the molecular formula C18H34O4, and a molar mass of 314.5 g/mol.

The molecule contains 56 atoms connected by 55 chemical bonds. The full systematic IUPAC name of this compound is dibutyl 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 = 5.3 (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 formulaC18H34O4
Molar mass314.5 g/mol
IUPACdibutyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChIKeyPYGXAGIECVVIOZ-UHFFFAOYSA-N
logP (XLogP3)5.3
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 7986 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

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

Synonyms
DIBUTYL SEBACATE · Dibutyl decanedioate · 109-43-3 · Butyl sebacate · Decanedioic acid, dibutyl ester · Di-n-butyl sebacate · Kodaflex DBS · Dibutyl sebacinate · Staflex DBS · Monoplex DBS · Bis(n-butyl) sebacate · Sebacic acid, dibutyl ester · 1,10-dibutyl decanedioate · Di-n-butylsebacate · Bis(n-butyl)sebacate
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/7986
  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)
Dibutyl Sebacate (CAS 109-43-3), C18H34O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-109-43-3-ENGRAVED · 626,630 △ · 30 MB · SHA-256 4b56faaea471b5d5

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Dibutyl Sebacate (CAS 109-43-3), C18H34O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-109-43-3-NORMAL · 23,392 △ · 1 MB · SHA-256 1524f7b5395e5352

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Model
Dibutyl Sebacate · 109-43-3
InChIKey
PYGXAGIECVVIOZ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Dibutyl Sebacate (CAS 109-43-3)
License & provenance record
Dibutyl Sebacate (CAS 109-43-3) →
MolGod molecule record
Dibutyl Sebacate →
Source data
PubChem CID 7986 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
1524f7b5395e5352f4a2c7e7a442cdefc8bb2af3a649ed57fd3ad2211e7c56b3
MD5 (STL)
553feb85ff9884376d97ee129b11e528
Model identifier
MG-STL-109-43-3
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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