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Identification
YMDB IDYMDB01353
NameEthyl 2-methyl butanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionEthyl 2-methylbutyrate, also known as fema 2443, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-methylbutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 2-Methylbutanoic acid ethyl ester
  • Butanoic acid, 2-methyl-, ethyl ester
  • Butyric acid, 2-methyl-, ethyl ester
  • Ethyl 2-methylbutanoate
  • Ethyl 2-methylbutyrate
  • Ethyl alpha-methylbutyrate
  • Ethyl 2-methylbutyric acid
  • 2-Methyl-ethyl ester(.+-.)-butanoic acid
  • 2-Methyl-ethyl ester(.+/-.)-butanoic acid
  • Butyric acid, 2-methyl-, ethyl ester (8ci)
  • Ethyl 2-methyl butyrate
  • Ethyl alpha -methylbutyrate
  • FEMA 2443
  • Ethyl 2-methyl-butanoic acid
CAS number7452-79-1
WeightAverage: 130.1849
Monoisotopic: 130.099379692
InChI KeyHCRBXQFHJMCTLF-UHFFFAOYSA-N
InChIInChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
IUPAC Nameethyl 2-methylbutanoate
Traditional IUPAC Nameethyl 2-methylbutanoate
Chemical FormulaC7H14O2
SMILESCCOC(=O)C(C)CC
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
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility4.16 g/LALOGPS
logP2.38ALOGPS
logP1.97ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.96 m³·mol⁻¹ChemAxon
Polarizability15.09 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)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-c67ce7d1e083ae180d47JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-1f771d5f122d8509ac26JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-9300000000-9d896e54b70902ce1a56JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-929834da4bfe99de3b57JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-71f2b191506baa048335JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-ea2d1545369149cc6c65JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ea16ca910e6ea9fbf53fJSpectraViewer
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 IDHMDB0033745
Pubchem Compound ID7945
Kegg IDNot Available
ChemSpider ID22453
FOODB IDFDB011877
Wikipedia IDNot Available
BioCyc IDNot Available