ContaminantDB: Dodecanoic acid, 1-methyl-1,2-ethanediyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:31:50 UTC

Update Date

2026-08-22 07:56:55 UTC

Accession Number

CHEM011039

Identification

Common Name

Dodecanoic acid, 1-methyl-1,2-ethanediyl ester

Class

Small Molecule

Description

Dodecanoic acid, 1-methyl-1,2-ethanediyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the formula C27H52O4 and an average molecular weight of 440.71 g/mol. In industrial applications, it is used as a viscosity modifier, as well as a conditioner and softener. It has been recorded as being released from or found in antennas within electrical and electronic equipment.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Dodecanoyloxy)propan-2-yl dodecanoic acid	Generator

Chemical Formula

C₂₇H₅₂O₄

Average Molecular Mass

440.709 g/mol

Monoisotopic Mass

440.387 g/mol

CAS Registry Number

22788-19-8

IUPAC Name

2-dodecanoyloxypropyl dodecanoate

Traditional Name

1-(dodecanoyloxy)propan-2-yl dodecanoate

SMILES

CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C27H52O4/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3

InChI Key

WITKSCOBOCOGSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

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	2.2e-05 g/L	ALOGPS
logP	9.14	ALOGPS
logP	9.49	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-6.7	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	25	ChemAxon
Refractivity	129.35 m³·mol⁻¹	ChemAxon
Polarizability	57.74 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	splash10-0006-0491500000-c70506f50390d4330977	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-5962000000-80be1c597827fce8df3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5l-7914000000-6b5efc6dfa284313d163	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001a-0940300000-0216c9e79d3307134864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-1930000000-209fc81029f1e85a8eee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-3900000000-dad2641309a6e3c82c1e	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

90838

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

Dodecanoic acid, 1-methyl-1,2-ethanediyl ester (CHEM011039)

Structure for CHEM011039: Dodecanoic acid, 1-methyl-1,2-ethanediyl ester