ETHYL OLEATE (CHEM005686)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-19 02:05:14 UTC
Update Date2026-08-20 06:58:57 UTC
Accession NumberCHEM005686
Identification
Common NameETHYL OLEATE
ClassSmall Molecule
DescriptionEthyl oleate is an organic compound with the formula C20H38O2 and an average molecular weight of 310.52 g/mol. ETHYL OLEATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. In industrial applications, this substance is utilized as a softener and conditioner, a fragrance, and as a flavouring and nutrient. The compound is present in polypropylene plastics. It has been recorded in six sources, including food contact materials and the preparation of vinegar, wine, or sparkling wine. It is also found in household cleaning and consumer products, specifically other smoking requisites, as well as in electrical and electronic equipment such as power cables and communication cables or conductors. Exposure to ethyl oleate may occur through inhalation, oral ingestion, or touch.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ethyl (9Z)-octadecenoateChEBI
Ethyl cis-9-octadecenoateChEBI
Oleic acid ethyl esterChEBI
Ethyl (9Z)-octadecenoic acidGenerator
Ethyl cis-9-octadecenoic acidGenerator
Oleate ethyl esterGenerator
Ethyl oleic acidGenerator
Ethyl (Z)-octadec-9-enoic acidGenerator
Ethyl oleateMeSH
Ethyl oleate, (e)-isomerMeSH
Chemical FormulaC20H38O2
Average Molecular Mass310.522 g/mol
Monoisotopic Mass310.287 g/mol
CAS Registry Number111-62-6
IUPAC Nameethyl (Z)-octadec-9-enoate
Traditional Nameethyl oleate
SMILES[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC
InChI IdentifierInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
InChI KeyLVGKNOAMLMIIKO-QXMHVHEDSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP8.16ALOGPS
logP7.29ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity96.92 m³·mol⁻¹ChemAxon
Polarizability41.16 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1179000000-ef5d87ef876e56c9fd75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02g2-7591000000-70bb34f6b8859bc3dadeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9840000000-6941ad242ff5a94d2026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-2079000000-9dd6c83b14f8f28970e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-5093000000-1bf41b1fee50379c9315Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-9040000000-61aee016f24483c0725fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-14388
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEthyl_oleate
Chemspider IDNot Available
ChEBI ID84940
PubChem Compound ID5363269
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25596105
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25612070