CIS-9-OCTADECENYL ACETATE (CHEM005154)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:58:41 UTC
Update Date2016-11-09 01:09:29 UTC
Accession NumberCHEM005154
Identification
Common NameCIS-9-OCTADECENYL ACETATE
ClassSmall Molecule
DescriptionAn acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-Octadec-9-en-1-yl acetateChEBI
9-Octadecen-1-yl acetateChEBI
9Z-Octadecenyl acetateChEBI
Acetic acid oleyl esterChEBI
Acetic acid, 9-octadecenyl esterChEBI
Z-9-Octadecen-1-ol acetateChEBI
(Z)-Octadec-9-en-1-yl acetic acidGenerator
9-Octadecen-1-yl acetic acidGenerator
9Z-Octadecenyl acetic acidGenerator
Acetate oleyl esterGenerator
Acetate, 9-octadecenyl esterGenerator
Z-9-Octadecen-1-ol acetic acidGenerator
Oleyl acetic acidGenerator
Chemical FormulaC20H38O2
Average Molecular Mass310.522 g/mol
Monoisotopic Mass310.287 g/mol
CAS Registry Number693-80-1
IUPAC Name(9Z)-octadec-9-en-1-yl acetate
Traditional Name(9Z)-octadec-9-en-1-yl acetate
SMILES[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCOC(C)=O
InChI IdentifierInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChI KeyGYGAZRPDUOHMAF-KHPPLWFESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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 Solubility1.8e-05 g/LALOGPS
logP8.31ALOGPS
logP7.11ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity96.82 m³·mol⁻¹ChemAxon
Polarizability41.36 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-1159000000-3278502be1abde3f194eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4891000000-d671b8f6be8a8e82c781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9830000000-d55eae7d9199f911cc4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5029000000-c55fb73fc013dbbbd7f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9022000000-022c1c46981ca35f8c1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9020000000-9a7ba407485ba19b9aedSpectrum
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 IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID134476
PubChem Compound ID5363289
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=3143910