ContaminantDB: Benzoyl tert-butyl peroxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:06:36 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM013034

Identification

Common Name

Benzoyl tert-butyl peroxide

Class

Small Molecule

Description

tert-Butyl peroxybenzoate (TBPB) a chemical compound from the group of peresters (compounds containing the general structure R1-C(O)OO-R2) which contains a phenyl group as R1 and a tert-butyl group as R2. It is often used as a radical initiator in polymerization reactions, such as the production of LDPE from ethylene, and for crosslinking, such as for unsaturated polyester resins.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
OSHA Hazardous Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tert-butyl peroxybenzoic acid	Generator
Peroxybenzoic acid t-butyl ester	MeSH
Tert-butyl peroxybenzoate	MeSH
Tert-butyl benzenecarboperoxoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Mass

194.230 g/mol

Monoisotopic Mass

194.094 g/mol

CAS Registry Number

614-45-9

IUPAC Name

tert-butyl benzenecarboperoxoate

Traditional Name

benzoyl T-butyl peroxide

SMILES

CC(C)(C)OOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

GJBRNHKUVLOCEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as peroxybenzoic acids and derivatives. These are organic compounds with a structure containing a benzoic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Peroxybenzoic acids and derivatives

Alternative Parents

Substituents

Peroxybenzoate
Benzoyl
Peroxycarboxylic acid or derivatives
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
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	0.09 g/L	ALOGPS
logP	3.25	ALOGPS
logP	3.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.24 m³·mol⁻¹	ChemAxon
Polarizability	20.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-1900000000-a9b7b26da65a000ceae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-cf624e09a8e6463831d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9600000000-00e52d299b2cd2e446f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-d80769c9af18876c5253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-da44bea277ad2f2e4e4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-4900000000-45c03fd72adc883a3951	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

Tert-Butyl peroxybenzoate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11966

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

Benzoyl tert-butyl peroxide (CHEM013034)

Structure for CHEM013034: Benzoyl tert-butyl peroxide