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Identification
YMDB IDYMDB01348
Name4-Methyl-1-pentanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionIsohexanol, also known as 4-methylpentanol or isohexyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, isohexanol is considered to be a fatty alcohol lipid molecule. Isohexanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 1-Pentanol, 4-methyl-
  • 2-Methyl-5-pentanol
  • 4-Methylpentan-1-ol
  • 4-methylpentanol
  • iso-Hexanol
  • Isohexanol
  • Isohexyl alcohol
  • Pentanol, 4-methyl-
  • 4-Methyl-1-pentanol
CAS number626-89-1
WeightAverage: 102.1748
Monoisotopic: 102.10446507
InChI KeyPCWGTDULNUVNBN-UHFFFAOYSA-N
InChIInChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
IUPAC Name4-methylpentan-1-ol
Traditional IUPAC Name4-methyl-1-pentanol
Chemical FormulaC6H14O
SMILES[H]OC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water Solubility7.6 mg/mL at 25 oC [BARTON,AFM (1984)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility10.7 g/LALOGPS
logP1.84ALOGPS
logP1.54ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.28 m³·mol⁻¹ChemAxon
Polarizability13.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic PropertiesNot Available
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)splash10-052f-9000000000-238beab3724f409e2a94JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-238beab3724f409e2a94JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-30e83041bb01c74a3dc2JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9300000000-05a4b61aa7c774e9bc03JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9600000000-a941aff47f7dff4398afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-e22b762a4cd8f4921006JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-8ae3e3f94c0ba0e6ba08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-97dfaee78c2c36d0dc45JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9800000000-af773ef595220a9946bdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0awc-9000000000-983e732d77ff5005e837JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-dd566d720cb84965f92fJSpectraViewer | 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 ID63910
HMDB IDHMDB0059889
Pubchem Compound ID7745
Kegg IDNot Available
ChemSpider ID11793
FOODB IDNot Available
Wikipedia4-Methyl-1-pentanol
BioCyc IDNot Available