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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:52 UTC
Update Date2019-07-23 06:11:05 UTC
HMDB IDHMDB0032452
Secondary Accession Numbers
  • HMDB32452
Metabolite Identification
Common Name1-Octen-3-yl acetate
Description1-Octen-3-yl acetate, also known as 3-acetoxy octene or 1-pentylallyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 1-Octen-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Octen-3-yl acetate is a fresh, fruity, and green tasting compound. Outside of the human body, 1-Octen-3-yl acetate has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and mushrooms. This could make 1-octen-3-yl acetate a potential biomarker for the consumption of these foods. It exists as two enantiomers and can be obtained as a racemic mixture. 1-Octen-3-yl acetate is a chemical compound with molecular formula C10H18O2. It is an ester of acetic acid and oct-1-en-3-ol. It is a component of lavender oil.
Structure
Data?1563862265
Synonyms
ValueSource
1-Octen-3-yl acetic acidGenerator
1-Octen-3-ol, 3-acetateHMDB
1-Octen-3-ol, acetateHMDB
1-Octenyl-3-acetateHMDB
1-Pentylallyl acetateHMDB
3-Acetoxy octeneHMDB
3-Acetoxy-1-octeneHMDB
3-AcetoxyocteneHMDB
Amyl crotonyl acetateHMDB
Amyl vinyl carbinol acetateHMDB
Amyl vinyl carbinyl acetateHMDB
Oct-1-en-3-yl acetateHMDB
Octen-3-yl acetateHMDB
Octenyl acetateHMDB
Pentyl crotonyl acetateHMDB
Pentyl vinyl carbinol acetateHMDB
Oct-1-en-3-yl acetic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Nameoct-1-en-3-yl acetate
Traditional Name1-octen-3-ol, acetate
CAS Registry Number2442-10-6
SMILES
CCCCCC(OC(C)=O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChI KeyDOJDQRFOTHOBEK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP3.45ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.32 m³·mol⁻¹ChemAxon
Polarizability20.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r7-9200000000-f81c876d9f3144cd2ed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-d0d3725e8d84606324d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-5900000000-71d463fb5d9633045c61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-c4b94eb4086b3beac32dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1900000000-ab327def8d995019c6bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-5900000000-358ccdbd478180778b52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-5fa789a6edd1e1c5fb5cSpectrum
Biological Properties
Cellular Locations
  • 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 IDFDB009962
KNApSAcK IDNot Available
Chemspider ID16205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octen-3-yl acetate
METLIN IDNot Available
PubChem Compound17121
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .