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Identification
YMDB IDYMDB01352
Name1-Octen-3-ol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(R)-1-Octen-3-ol, also known as 1-vinylhexanol or 3-hydroxy-1-octene, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms (R)-1-Octen-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • 1-Octen-3-ol
  • 1-Octene-3-ol
  • 1-Okten-3-ol
  • 1-vinylhexanol
  • 3-Hydroxy-1-octene
  • 3-Octenol
  • Amyl vinyl carbinol
  • Flowtron mosquito attractant
  • Morillol
  • Mushroom alcohol
  • n-Oct-1-en-3-ol
  • Oct-1-en-3-ol
  • Oct-1-ene-3-ol
  • Octen-3-ol
  • octene-1-ol-3
  • Pentyl vintyl carbinol
  • Pentyl vinyl carbinol
  • Vinyl amyl carbinol
  • Vinyl hexanol
  • Vinyl pentyl carbinol
  • 1-Octen-3-ol, (+-)-isomer
  • 1-Octen-3-ol, (R)-isomer
  • Octenol
CAS number3391-86-4
WeightAverage: 128.212
Monoisotopic: 128.120115134
InChI KeyVSMOENVRRABVKN-UHFFFAOYSA-N
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
IUPAC Nameoct-1-en-3-ol
Traditional IUPAC Name1-octen-3-ol
Chemical FormulaC8H16O
SMILESCCCCCC(O)C=C
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP2.43ALOGPS
logP2.49ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.17 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic Properties
Flavour/OdourSource
ChickenFDB003350
EarthyFDB003350
FishyFDB003350
FungalFDB003350
GreenFDB003350
MushroomFDB003350
OilyFDB003350
RawFDB003350
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-7670346176174380f380JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-7670346176174380f380JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-779c1bc45ac801d1149dJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9400000000-df8d0123ea024343e618JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1900000000-547f8789fb43bb74072eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-8900000000-cd8fd1211c714dbab87aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-4ef8dc2008c113e544b6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d985ad956cb396ecd92dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-c98f3b96b99300e05e3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-217ec63cb0bc6da10c4aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-f817a6669b670ebb3318JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID34118
HMDB IDHMDB0031299
Pubchem Compound ID2724898
Kegg IDC14272
ChemSpider ID17778
FOODB IDFDB003350
Wikipedia1-Octen-3-ol
BioCyc IDNot Available