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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:25 UTC
Update Date2021-10-13 07:01:54 UTC
HMDB IDHMDB0037127
Secondary Accession Numbers
  • HMDB37127
Metabolite Identification
Common NameOleyl acetate
DescriptionOleyl acetate, also known as oleyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Oleyl acetate.
Structure
Data?1563862981
Synonyms
ValueSource
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
Chemical FormulaC20H38O2
Average Molecular Weight310.5145
Monoisotopic Molecular Weight310.28718046
IUPAC Name(9E)-octadec-9-en-1-yl acetate
Traditional Name(9E)-octadec-9-en-1-yl acetate
CAS Registry Number693-80-1
SMILES
CCCCCCCC\C=C\CCCCCCCCOC(C)=O
InChI Identifier
InChI=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
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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point205.00 to 207.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0.0024 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.692 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.8e-05 g/LALOGPS
logP10(8.31) g/LALOGPS
logP10(7.11) g/LChemAxon
logS10(-7.2) g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.33731661259
DarkChem[M-H]-183.89431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oleyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9360000000-6b5f435cdfa5bbce80fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oleyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 10V, Positive-QTOFsplash10-03di-2159000000-3624c917cd597fd316432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 20V, Positive-QTOFsplash10-0udi-4891000000-0799cbe514434d8bb92a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 40V, Positive-QTOFsplash10-0006-9830000000-43b114bbc9099137ee842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 10V, Negative-QTOFsplash10-0a4i-4029000000-ea9f53ae02975347d63b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 20V, Negative-QTOFsplash10-0a4i-9022000000-d85f2ef96b847863c0942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-029957baa57b8f8d29052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 10V, Negative-QTOFsplash10-0a4i-9002000000-bd2519b6357f753b742a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 10V, Positive-QTOFsplash10-03di-4369000000-c38b12ee27f03b51f6372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 20V, Positive-QTOFsplash10-0btc-9431000000-f4aa17cf8f812913650f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oleyl acetate 40V, Positive-QTOFsplash10-0537-9000000000-524b3413dfcb032f5c4b2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016121
KNApSAcK IDC00051289
Chemspider ID4519145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367657
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.