ContaminantDB: 2,5-dimethyl-2,5-di(benzoylperoxy)hexane

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:49:36 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044163

Identification

Common Name

2,5-dimethyl-2,5-di(benzoylperoxy)hexane

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₆

Average Molecular Mass

386.444 g/mol

Monoisotopic Mass

386.173 g/mol

CAS Registry Number

2618-77-1

IUPAC Name

5-(benzoylperoxy)-2,5-dimethylhexan-2-yl benzenecarboperoxoate

Traditional Name

5-(benzoylperoxy)-2,5-dimethylhexan-2-yl benzenecarboperoxoate

SMILES

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

InChI Identifier

InChI=1S/C22H26O6/c1-21(2,27-25-19(23)17-11-7-5-8-12-17)15-16-22(3,4)28-26-20(24)18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3

InChI Key

RIPYNJLMMFGZSX-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
Dicarboxylic acid or derivatives
Peroxycarboxylic acid or derivatives
Carboxylic acid salt
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	0.00048 g/L	ALOGPS
logP	5.65	ALOGPS
logP	6.06	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.52 m³·mol⁻¹	ChemAxon
Polarizability	41.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052s-0469000000-05023fae8abbe6ef3160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0930000000-c6e9bc5cd8d17fc75341	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-7abfe7a79b4798579c5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1019000000-a45d70209da4f720c890	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-9355000000-dd23c94171cda1bd9abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9610000000-f89670d4cdd594a51914	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

75796

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

2,5-dimethyl-2,5-di(benzoylperoxy)hexane (CHEM044163)

Structure for CHEM044163: 2,5-dimethyl-2,5-di(benzoylperoxy)hexane