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Identification
YMDB IDYMDB01428
Name3-methyl-1-pentanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(±)-3-Methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(.+/-.)-1-pentanol, 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, (±)-3-methyl-1-pentanol is considered to be a fatty alcohol lipid molecule (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 1-Pentanol, 3-methyl-
  • 2-Ethyl-4-butanol
  • 3-Ethyl-1-butanol
  • 3-methyl pentan-1-ol
  • 3-Methylpentanol
  • 3-Ethylbutanol
  • 3-Methyl-(.+/-.)-1-pentanol
  • 3-Methyl-1-pentanol
  • 3-Methylpentan-1-ol
CAS number589-35-5
WeightAverage: 102.1748
Monoisotopic: 102.10446507
InChI KeyIWTBVKIGCDZRPL-UHFFFAOYSA-N
InChIInChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
IUPAC Name3-methylpentan-1-ol
Traditional IUPAC Name3-methyl-1-pentanol
Chemical FormulaC6H14O
SMILES[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([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
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water Solubility4.3 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP1.95ALOGPS
logP1.54ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.28 m³·mol⁻¹ChemAxon
Polarizability12.97 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
CocoaFDB011779
CognacFDB011779
FruityFDB011779
FuselFDB011779
GreenFDB011779
WineFDB011779
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
  • 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 ID87381
HMDB IDHMDB0033676
Pubchem Compound ID11508
Kegg IDNot Available
ChemSpider ID11024
FOODB IDFDB011779
Wikipedia IDNot Available
BioCyc IDNot Available