ContaminantDB: Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:44:36 UTC

Update Date

2026-03-26 21:24:36 UTC

Accession Number

CHEM011776

Identification

Common Name

Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tris-(2,4-di-tert-butylphenyl) phosphite	MeSH
Irgafos 168	MeSH

Chemical Formula

C₄₂H₆₃O₃P

Average Molecular Mass

646.937 g/mol

Monoisotopic Mass

646.451 g/mol

CAS Registry Number

31570-04-4

IUPAC Name

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

Traditional Name

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

SMILES

CC(C)(C)C1=CC(=C(OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3

InChI Key

JKIJEFPNVSHHEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Organic phosphite
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-06 g/L	ALOGPS
logP	10.35	ALOGPS
logP	15.71	ChemAxon
logS	-8.7	ALOGPS
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.3 m³·mol⁻¹	ChemAxon
Polarizability	76.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000019000-425a188f4540dd082dd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0000069000-1202ef84e7010a1b67c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o1-6700029000-92043e7da07a6a05d60d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-423634032ff420be4b9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000019000-ed69607a8108404b30e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-009j-0100196000-4c27b99b6eb788f2c851	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91601

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1) (CHEM011776)

Structure for CHEM011776: Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)