ContaminantDB: Methyl oleate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:41 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009421

Identification

Common Name

Methyl oleate

Class

Small Molecule

Description

A fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-9-Octadecenoic acid, methyl ester	ChEBI
Methyl (Z)-9-octadecenoate	ChEBI
Methyl cis-9-octadecenoate	ChEBI
Methyl-cis-oleate	ChEBI
Oleic acid methyl ester	ChEBI
(Z)-9-Octadecenoate, methyl ester	Generator
Methyl (Z)-9-octadecenoic acid	Generator
Methyl cis-9-octadecenoic acid	Generator
Methyl-cis-oleic acid	Generator
Oleate methyl ester	Generator
Methyl oleic acid	Generator
Methyl elaidate	MeSH
Methyl oleate, (e)-isomer	MeSH

Chemical Formula

C₁₉H₃₆O₂

Average Molecular Mass

296.488 g/mol

Monoisotopic Mass

296.272 g/mol

CAS Registry Number

112-62-9

IUPAC Name

methyl (9Z)-octadec-9-enoate

Traditional Name

methyl oleate

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-

InChI Key

QYDYPVFESGNLHU-KHPPLWFESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid methyl ester (CHEBI:27542 )

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	7.94	ALOGPS
logP	6.93	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.17 m³·mol⁻¹	ChemAxon
Polarizability	39.08 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
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000t-9610000000-8a6149d7a03d75d8c1b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0090000000-779b12ba0bc2f20175d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-010a-4690000000-0d51eaa05b83d1ceb9e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-8930000000-20a688ee9b35dd1abc58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-5d766b29a80def09c988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-1090000000-d4ba4f2019dc77ffa9d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9140000000-204a7f8471f75c334783	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

C00030760

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

27542

PubChem Compound ID

5364509

Kegg Compound ID

C03425

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=1262422

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18193214

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21324386

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=927042

Methyl oleate (CHEM009421)

Structure for CHEM009421: Methyl oleate