Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2018-05-29 01:24:47 UTC
Primary IDFDB016121
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOleyl acetate
DescriptionIt is used as a food additive
CAS Number693-80-1
Structure
Thumb
Synonyms
SynonymSource
Oleyl acetic acidGenerator
9-Octadecen-1-yl acetateHMDB
Acetate(Z)-9-octadecen-1-olHMDB
Acetic acid oleyl esterHMDB
Acetic acid, 9-octadecenyl esterHMDB
Acetic acid, oleyl esterHMDB
Z-9-Octadecen-1-ol acetateHMDB
9-Octadecenyl acetic acidGenerator
9-Octadecen-1-ol, acetate, (Z)-biospider
9Z-Octadecen-1-yl acetatemanual
Oleyl acetatebiospider
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
Polarizability41.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H38O2
IUPAC name(9E)-octadec-9-en-1-yl acetate
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-ZHACJKMWSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCCCCCCOC(C)=O
Average Molecular Weight310.5145
Monoisotopic Molecular Weight310.28718046
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.36%; H 12.33%; O 10.30%DFC
Melting PointNot Available
Boiling PointBp0.04 131-135°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9360000000-6b5f435cdfa5bbce80feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2159000000-3624c917cd597fd31643View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4891000000-0799cbe514434d8bb92aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9830000000-43b114bbc9099137ee84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4029000000-ea9f53ae02975347d63bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9022000000-d85f2ef96b847863c094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-029957baa57b8f8d2905View in MoNA
ChemSpider ID4519145
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367657
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37127
CRC / DFC (Dictionary of Food Compounds) IDCPM76-D:KOJ88-W
EAFUS ID682
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1048311
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference