ContaminantDB: Dicetylphosphate

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:51:50 UTC

Update Date

2016-10-28 10:02:16 UTC

Accession Number

CHEM021019

Identification

Common Name

Dicetylphosphate

Class

Small Molecule

Description

The dihexadecyl ester of phosphoric acid.

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexadecanol hydrogen phosphate	ChEBI
Bis(hexadecyl) phosphate	ChEBI
DCP	ChEBI
Di-N-hexadecyl phosphate	ChEBI
Dicetyl phosphate	ChEBI
Dicetylphosphate	ChEBI
Dicetylphosphoric acid	ChEBI
Dihexadecyl hydrogen phosphate	ChEBI
Dihexadecyl phosphate	ChEBI
Dipalmityl hydrogen phosphate	ChEBI
Dipalmityl phosphate	ChEBI
Phosphoric acid dihexadecyl ester	ChEBI
1-Hexadecanol hydrogen phosphoric acid	Generator
Bis(hexadecyl) phosphoric acid	Generator
Di-N-hexadecyl phosphoric acid	Generator
Dicetyl phosphoric acid	Generator
Dihexadecyl hydrogen phosphoric acid	Generator
Dihexadecyl phosphoric acid	Generator
Dipalmityl hydrogen phosphoric acid	Generator
Dipalmityl phosphoric acid	Generator
Phosphate dihexadecyl ester	Generator
Dicetyl hydrogen phosphoric acid	Generator
Dicetylphosphate potassium salt	MeSH

Chemical Formula

C₃₂H₆₇O₄P

Average Molecular Mass

546.858 g/mol

Monoisotopic Mass

546.478 g/mol

CAS Registry Number

Not Available

IUPAC Name

bis(hexadecyloxy)phosphinic acid

Traditional Name

dicetyl phosphate

SMILES

CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

InChI Key

RNPXCFINMKSQPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialkyl phosphate (CHEBI:60424 )

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	6.9e-05 g/L	ALOGPS
logP	9.44	ALOGPS
logP	13.05	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	161.79 m³·mol⁻¹	ChemAxon
Polarizability	73.12 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0191070000-2dae3374f6acd605b99d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1290000000-6362f75e37a5b11c5a94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-5690000000-1378a8e01f6daee04523	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0004090000-cde5b1dc6ed70c524367	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9016010000-45852eb4a73d99373c29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e669aacb0a9b8a95c848	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4000090000-fc4b3a80a87b49215bbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0595-9112130000-717ec2d00f39d513ccea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9211000000-4a2c9053f70b91a43dcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-7b293137ab0eba852cf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0001090000-bd6eee4ab9a7a2a799ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3f4b771af900e0e70215	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

HMDB0251185

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

67691

ChEBI ID

60424

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1602135

Dicetylphosphate (CHEM021019)

Structure for CHEM021019: Dicetylphosphate