You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01343
Name2-Heptanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(±)-2-Heptanol 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. Thus, (±)-2-heptanol is considered to be a fatty alcohol lipid molecule (±)-2-Heptanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 2-Heptyl alcohol
  • 2-Hydroxyheptane
  • Amyl methyl carbinol
  • CH3(CH2)4CHOHCH3
  • Heptan-2-ol
  • Heptanol-2
  • Methyl amyl carbinol
  • n-Heptan-2-ol
  • s-Heptyl alcohol
CAS number543-49-7
WeightAverage: 116.2013
Monoisotopic: 116.120115134
InChI KeyCETWDUZRCINIHU-UHFFFAOYSA-N
InChIInChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
IUPAC Nameheptan-2-ol
Traditional IUPAC Name2-heptanol
Chemical FormulaC7H16O
SMILESCCCCCC(C)O
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 DescriptorsNot Available
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water Solubility3.27 mg/mL at 25 oC [EPA]PhysProp
LogP2.31 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility4.54 g/LALOGPS
logP2.34ALOGPS
logP2.11ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.76 m³·mol⁻¹ChemAxon
Polarizability15.1 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
BitterFDB012104
FloralFDB012104
FreshFDB012104
FruityFDB012104
GrassFDB012104
GreenFDB012104
HerbalFDB012104
LemonFDB012104
MushroomFDB012104
SweetFDB012104
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)splash10-0002-9000000000-65da12d76f6592d5f8cdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9100000000-da2f4c30d4952dd54c80JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-65da12d76f6592d5f8cdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9100000000-da2f4c30d4952dd54c80JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-c16c96f44b09aca7e361JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9600000000-c38defebcc2fe2d40c41JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9200000000-2269b13db92980236ccdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-64b9c05fd901e23ac8d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2d39df4b96d2149bd8ecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-dba0a288b94b826b80a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-8900000000-3d4f25d72dda9e43f0aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-72e955265f5514f11664JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-7955be8ef9baa0d5817cJSpectraViewer | 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 IDNot Available
HMDB IDHMDB0033908
Pubchem Compound ID10976
Kegg IDNot Available
ChemSpider ID10511
FOODB IDFDB012104
Wikipedia2-Heptanol
BioCyc IDNot Available