ContaminantDB: Peroxide, bis(1-oxododecyl)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:56 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009139

Identification

Common Name

Peroxide, bis(1-oxododecyl)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3
OSHA Hazardous Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dilauroyl peroxide	Kegg
Dodecanoyl dodecaneperoxoic acid	Generator
Lauroyl peroxide	MeSH

Chemical Formula

C₂₄H₄₆O₄

Average Molecular Mass

398.628 g/mol

Monoisotopic Mass

398.340 g/mol

CAS Registry Number

105-74-8

IUPAC Name

dodecanoyl dodecaneperoxoate

Traditional Name

peroxide, bis(1-oxododecyl)

SMILES

CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI Key

YIVJZNGAASQVEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diacyl peroxides. These are organooxygen compounds containing a peroxide disubstituted with acyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Diacyl peroxides

Alternative Parents

Substituents

Diacyl peroxide
Peroxycarboxylic acid or derivatives
Carboxylic acid salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:82479 )

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	2.8e-05 g/L	ALOGPS
logP	9.03	ALOGPS
logP	9.24	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	115.5 m³·mol⁻¹	ChemAxon
Polarizability	51.44 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9753000000-1ab58bdbd9a8df5416d6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0908000000-bec987d7f7b8a54c56f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2911000000-ed37af66d587b4d1edac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0597-9700000000-1b89aac5c91b3d7a0b74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0319000000-24204407c6063411368f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0912000000-62ada066eca1355ff003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5d-4910000000-10240e8e7c70c6e2607c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1009000000-c770cdb3d2a7fb8c9dd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0535-9735000000-5485963031575bb3dd6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-edae7608ce8d8b9c8dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0119000000-fda9c75a6fd1587f38c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0956000000-9d16aba8f4abe4347f55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1900000000-42809e4a6601c93b9006	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

HMDB0253994

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

7485

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19438

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Peroxide, bis(1-oxododecyl) (CHEM009139)

Structure for CHEM009139: Peroxide, bis(1-oxododecyl)