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Identification
YMDB IDYMDB01358
NameButyl 2-methyl butanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionButyl 2-methylbutanoate, also known as fema 3393, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl 2-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • Butanoic acid, 2-methyl-, butyl ester
  • Butyl 2-methylbutyrate
  • n-Butyl 2-methyl butyrate
  • Butyl 2-methylbutanoic acid
  • alpha-Butyl 2-methylbutylate
  • BUTYL-2-methylbutyrATE
  • Butyric acid, 2-methyl-, butyl ester
  • FEMA 3393
  • N-Butyl 2-methylbutyrate
  • N-Butyl-2-methylbutyrate
  • Butyl 2-methyl-butanoic acid
CAS number15706-73-7
WeightAverage: 158.238
Monoisotopic: 158.13067982
InChI KeyOTKQNSSMCDLVQV-UHFFFAOYSA-N
InChIInChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
IUPAC Namebutyl 2-methylbutanoate
Traditional IUPAC Namebutyl 2-methylbutanoate
Chemical FormulaC9H18O2
SMILES[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP3.4ALOGPS
logP2.93ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.09 m³·mol⁻¹ChemAxon
Polarizability19.23 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
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 IDHMDB0039216
Pubchem Compound ID7795
Kegg IDNot Available
ChemSpider ID55692
FOODB IDFDB018748
Wikipedia IDNot Available
BioCyc IDNot Available