1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene

CAS 1709-70-2 · C₅₄H₇₈O₃ · MW 775.2 g/mol

About 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene

1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene is a chemical compound registered under number CAS 1709-70-2, with the molecular formula C₅₄H₇₈O₃, and a molar mass of 775.2 g/mol.

The molecule contains 135 atoms connected by 138 chemical bonds. The full systematic IUPAC name of this compound is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol. 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 = 17.7 (positive value, a lipophilic compound), polar surface area PSA = 60.7 Å², 3 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 formula	C₅₄H₇₈O₃
Molar mass	775.2 g/mol
IUPAC	4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol
SMILES	`CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C`
InChIKey	`VSAWBBYYMBQKIK-UHFFFAOYSA-N`
logP (XLogP3)	17.7
PSA	60.7 Å²
HBD / HBA	3 / 3
PubChem CID	CID 74370 ↗

Scientific literature

Brak articles naukowych dla CAS 1709-70-2 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

1709-70-2 · Ionox 330 · 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene · Irganox-1330 · Ionox-330 · 2,4,6-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)mesitylene · 51DM34B894 · RefChem:412654 · DTXCID307428 · Antioxidant 330 · Irganox 1330 · Antioxidant 40 · Agidol 40 · Ethanox 330 · Irganox 330

Data sources

📊 PubChem CID 74370 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

1,2-dichloroethane (CAS 107-06-2) CAS 107-06-2 · C2H4Cl2 Chlorine (CAS 7782-50-5) CAS 7782-50-5 · Cl2 Pyrithione zinc (CAS 13463-41-7) CAS 13463-41-7 · C₁₀H₈N₂O₂S₂Zn Ethylbenzene (CAS 100-41-4) CAS 100-41-4 · C8H10 Formaldehyde (CAS 50-00-0) CAS 50-00-0 · CH2O Tridemorph (CAS 24602-86-6) CAS 24602-86-6 · C19H39NO

📜 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/74370
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)

ENGRAVEDNORMAL

1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene (CAS 1709-70-2), C54H78O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-1709-70-2-ENGRAVED · 1,573,940 △ · 75 MB · SHA-256 5b3f972bf16669a5

Download 3D model · ENGRAVED · C H O

1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene (CAS 1709-70-2), C54H78O3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1709-70-2-NORMAL · 57,600 △ · 3 MB · SHA-256 cd4797729541046e

Download 3D model

Model: 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene · 1709-70-2
InChIKey: VSAWBBYYMBQKIK-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene (CAS 1709-70-2)
License & provenance record: 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene (CAS 1709-70-2) →
MolGod molecule record: 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene →
Source data: PubChem CID 74370 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): cd4797729541046edba11e1861a2ff8aae75d1e5c7e82ef8a066b70140aa7636
MD5 (STL): 73dbdbaaf343df229c626d8633f81488
Model identifier: MG-STL-1709-70-2
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

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