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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:52 UTC
Update Date2021-10-13 06:23:57 UTC
HMDB IDHMDB0032452
Secondary Accession Numbers
  • HMDB32452
Metabolite Identification
Common Name1-Octen-3-yl acetate
Description1-Octen-3-yl 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 a fresh, fruity, and green tasting compound. 1-Octen-3-yl acetate has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), fruits, herbs and spices, mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1-octen-3-yl acetate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octen-3-yl acetate.
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point189.00 to 190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility51.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.481 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP10(3.45) g/LALOGPS
logP10(2.93) g/LChemAxon
logS10(-3.4) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.08831661259
DarkChem[M-H]-138.96331661259
DeepCCS[M+H]+142.19430932474
DeepCCS[M-H]-138.34430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Octen-3-yl acetateCCCCCC(OC(C)=O)C=C1435.3Standard polar33892256
1-Octen-3-yl acetateCCCCCC(OC(C)=O)C=C1127.1Standard non polar33892256
1-Octen-3-yl acetateCCCCCC(OC(C)=O)C=C1116.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octen-3-yl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r7-9200000000-f81c876d9f3144cd2ed72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octen-3-yl 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 - 1-Octen-3-yl acetate 10V, Positive-QTOFsplash10-00di-1900000000-d0d3725e8d84606324d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 20V, Positive-QTOFsplash10-03fr-5900000000-71d463fb5d9633045c612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 40V, Positive-QTOFsplash10-052f-9100000000-c4b94eb4086b3beac32d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 10V, Negative-QTOFsplash10-016r-1900000000-ab327def8d995019c6bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 20V, Negative-QTOFsplash10-05r0-5900000000-358ccdbd478180778b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 40V, Negative-QTOFsplash10-0a4i-9300000000-5fa789a6edd1e1c5fb5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 10V, Positive-QTOFsplash10-00lr-9100000000-2f92f93a7d93050236442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 20V, Positive-QTOFsplash10-067i-9000000000-d92ee7ceb33644e6826f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 40V, Positive-QTOFsplash10-066r-9000000000-1ec31eac0adc33652f942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 10V, Negative-QTOFsplash10-004i-2900000000-2b6d806331a3c7a8e9422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-b0922ba64b6c0d3544a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octen-3-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-09-24Wishart LabView Spectrum
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 IDC00053588
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
MarkerDB IDNot Available
Good Scents IDrw1019271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .