Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate

CAS 2082-79-3  ·  C35H62O3  ·  MW 530.9 g/mol

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3D model Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate, CAS 2082-79-3, molecular formula C35H62O3, molar mass 530.9 g/mol
About Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate

Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate is a chemical compound registered under number CAS 2082-79-3, with the molecular formula C35H62O3, and a molar mass of 530.9 g/mol.

The molecule contains 100 atoms connected by 100 chemical bonds. The full systematic IUPAC name of this compound is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate. 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 = 13.8 (positive value, a lipophilic compound), polar surface area PSA = 46.5 Ų, 1 donors and 3 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 formulaC35H62O3
Molar mass530.9 g/mol
IUPACoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChIKeySSDSCDGVMJFTEQ-UHFFFAOYSA-N
logP (XLogP3)13.8
PSA46.5 Ų
HBD / HBA1 / 3
PubChem CIDCID 16386 ↗
GHS safety

Signal word: Warning

GHS08
GHS08
GHS09
GHS09

H361 — Suspected of damaging fertility or the unborn child

H411 — Toxic to aquatic life with long lasting effects

Scientific literature

Related literature

4 articles · 2 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 4)

2015: number of articles 120152020: number of articles 12024: number of articles 120242026: 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
Irganox 1076 · stearyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate · IRGANOX-1076 · TINOGARD TS · V88J661G2P · Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate · SELOSOL F 773 · SONGNOX 1076 · 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid octadecyl ester · RefChem:789008 · 2082-79-3 · Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate · Antioxidant 1076 · octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate · Tominokusu SS
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/16386
  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)
Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3), C35H62O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-2082-79-3-ENGRAVED · 1,110,718 △ · 53 MB · SHA-256 ea6f1379838a67ac

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Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3), C35H62O3 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate · 2082-79-3
InChIKey
SSDSCDGVMJFTEQ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3)
License & provenance record
Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3) →
MolGod molecule record
Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate →
Source data
PubChem CID 16386 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
d9ceb174985304f78fdfea53aed0dfc39b0a74d0326d4a5644230bdbcb49b52e
MD5 (STL)
907a9a0f3604d51a81467a2cc7ddd16b
Model identifier
MG-STL-2082-79-3
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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