Tris(2,4-di-tert-butylphenyl) phosphite

CAS 31570-04-4 · C₄₂H₆₃O₃P · MW 646.9 g/mol

Full record: Tris(2,4-di-tert-butylphenyl) phosphite — Safety Data Sheet →

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2D structure

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Tris(2,4-di-tert-butylphenyl) phosphite (CAS 31570-04-4), C42H63O3P - 3D ball-and-stick molecular model, engraved element symbols (C H O P), MolGod STL preview

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Tris(2,4-di-tert-butylphenyl) phosphite (CAS 31570-04-4), C42H63O3P - 3D ball-and-stick molecular model, MolGod STL preview

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About Tris(2,4-di-tert-butylphenyl) phosphite

Tris(2,4-di-tert-butylphenyl) phosphite is a chemical compound registered under number CAS 31570-04-4, with the molecular formula C₄₂H₆₃O₃P, and a molar mass of 646.9 g/mol.

The molecule contains 109 atoms connected by 111 chemical bonds. The full systematic IUPAC name of this compound is tris(2,4-ditert-butylphenyl) phosphite. 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 = 15.5 (positive value, a lipophilic compound), polar surface area PSA = 27.7 Å², 0 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties

Molecular formula	C₄₂H₆₃O₃P
Molar mass	646.9 g/mol
IUPAC	tris(2,4-ditert-butylphenyl) phosphite
SMILES	`CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C`
InChIKey	`JKIJEFPNVSHHEI-UHFFFAOYSA-N`
logP (XLogP3)	15.5
PSA	27.7 Å²
HBD / HBA	0 / 3
PubChem CID	CID 91601 ↗

Scientific literature

Related literature

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

📈 Publication timeline (number of articles: 2)

Bar height = number of articles in a given year. Hover over a bar to see details.

Safety assessment for Tris(2,4-di-tert-butylphenyl) phosphite (Irgafos 168) used as an antioxidant and stabilizer in food contact applications.

Markley LC, González Bonet AM, Ogungbesan A et al. (2023) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

Review$ PaywallDOI ↗PubMed ↗

Studies of the behaviour and fate of the polymer-additives octadecyl-3-(3.5-di-t-butyl-4-hydroxyphenyl)propionate and tri-(2.4-di-t-butylphenyl)phosphite in the environment.

Fischer K, Norman S, Freitag D (1999) · Chemosphere

$ PaywallDOI ↗PubMed ↗

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

Synonyms

31570-04-4 · Tris(2,4-di-tert-butylphenyl) phosphite · Tris(2,4-ditert-butylphenyl) phosphite · Tris(2,4-di-tert-Butylphenyl)phosphite · 834E5H0LFF · IRGAFOS-168 · Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1) · DOVERPHOS S 480 · EVERFOS 168 · tris-(2,4-di-tert-butylphenyl) phosphite · JP-650 · 250-709-6 · RefChem:900160 · DTXCID907969 · Irgafos 168

Data sources

📊 PubChem CID 91601 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Phenol, 4-(1,1-dimethylethyl)-2-nitro- CAS 3279-07-0 · C10H13NO3 Similar structure · Tanimoto 0.30 1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene CAS 25155-25-3 · C20H34O4 Similar structure · Tanimoto 0.27 2,6-Di-tert-butyl-4-methylphenol CAS 128-37-0 · C15H24O Similar structure · Tanimoto 0.26

📜 License & provenanceMolGod_License_1

COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.

Model: Tris(2,4-di-tert-butylphenyl) phosphite · 31570-04-4
InChIKey: JKIJEFPNVSHHEI-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — Tris(2,4-di-tert-butylphenyl) phosphite (CAS 31570-04-4)
License & provenance record: Tris(2,4-di-tert-butylphenyl) phosphite (CAS 31570-04-4) →
MolGod molecule record: Tris(2,4-di-tert-butylphenyl) phosphite →
Source data: PubChem CID 91601 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): aec1a57ecfa94add4deb83566aee6cc635c073038761715072b5c433b8a1cab5
MD5 (STL): 29012285e9063728d41069bd8a7cd8a0
MolGod Identification Number: MG_982-932-575-45
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: STL · PNG

📄 Download 3D model: Tris(2,4-di-tert-butylphenyl) phosphite, C₄₂H₆₃O₃P, CAS 31570-04-4 · NORMAL · 2 MB 📄 Download 3D model: Tris(2,4-di-tert-butylphenyl) phosphite, C₄₂H₆₃O₃P, CAS 31570-04-4 · ENGRAVED (C, H, O, P) · 60 MB

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This 3D model is also published on: Zenodo (DOI 10.5281/zenodo.23283614) · Wikimedia Commons
Included in datasets: Figshare (DOI 10.6084/m9.figshare.34439148) · Hugging Face · OSF project index
Source structure: PubChem (CID 91601)