bisdecanoyl peroxide (CED0000413)

Record Information

Version

1.0

Creation Date

2016-06-03 13:02:20 UTC

Update Date

2026-08-20 07:00:26 UTC

Accession Number

CHEM045293

Identification

Common Name

bisdecanoyl peroxide

Class

Small Molecule

Description

bisdecanoyl peroxide is an organic compound with the formula C20H38O4 and an average molecular weight of 342.52 g/mol. bisdecanoyl peroxide belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance serves as a catalyst and a chemical reaction regulator. It has been identified in six recorded sources, including drinking water and water supply systems. It is also found in food, food processing, and cookware, specifically in the processing of meats, as well as in household cleaning and consumer products such as cigar cigarettes. Furthermore, it is associated with electrical and electronic equipment, specifically adjustable resistors, antennas, and gas filled discharge tubes with solid cathodes. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₈O₄

Average Molecular Mass

342.520 g/mol

Monoisotopic Mass

342.277 g/mol

CAS Registry Number

762-12-9

IUPAC Name

decanoyl decaneperoxoate

Traditional Name

decanoyl decaneperoxoate

SMILES

CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C20H38O4/c1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

InChI Key

XJOBOFWTZOKMOH-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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.00011 g/L	ALOGPS
logP	7.65	ALOGPS
logP	7.46	ChemAxon
logS	-6.5	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	19	ChemAxon
Refractivity	97.1 m³·mol⁻¹	ChemAxon
Polarizability	42.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-0709000000-599bd9825c60cfc7cf97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0570-2901000000-5ed59a1c334e7d6f9b69	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9200000000-11c8a6491b0a995457fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0309000000-b43cf31aaf2a3ba4a236	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4l-0902000000-1545a120f88cd8dd50fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pdl-4900000000-dfd29eba1b147d141d8a	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6238.0	Log mg/kg	[3500:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
585	Canoes And Kayaks	Marine, shipping & aquaculture	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	5.0602
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	6.61718
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	0.389246
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	12.8451
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	10.821
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	14.1686
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	5.44945
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	2.33548
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	0.467095
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	2.41333
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	0.0778492
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	19.3066
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	2.72472
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	17.1268
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	0.467095
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	15.5698