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Identification
YMDB IDYMDB01748
NameMethyl-2-methylpropanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMethyl isobutyrate, also known as fema 2694, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • (CH3)2CHC(O)OCH3
  • Isobutyric acid, methyl ester
  • Methyl 2-methylpropanoate
  • Methyl 2-methylpropionate
  • Methyl isobutanoate
  • Methyl isobutyrate
  • methyl methylpropanoate
  • Methylester kyseliny isomaselne
  • Propanoic acid, 2-methyl-, methyl ester
  • Methyl isobutyric acid
  • 2-Methyl-propanoic acid, methyl ester
  • FEMA 2694
  • Isobutyric acid methyl ester
CAS number547-63-7
WeightAverage: 102.1317
Monoisotopic: 102.068079564
InChI KeyBHIWKHZACMWKOJ-UHFFFAOYSA-N
InChIInChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
IUPAC Namemethyl 2-methylpropanoate
Traditional IUPAC Namemethyl isobutyrate
Chemical FormulaC5H10O2
SMILESCOC(=O)C(C)C
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-84.7 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility34.6 g/LALOGPS
logP1.2ALOGPS
logP1.17ChemAxon
logS-0.47ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.61 m³·mol⁻¹ChemAxon
Polarizability11.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
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)splash10-0006-9000000000-cd801699f9c2a557b43fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3e969deccf54a3de9a05JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fe0-9200000000-a852902f244e902cb44aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-036e1ab23d11bbe83602JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd801699f9c2a557b43fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3e969deccf54a3de9a05JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fe0-9200000000-a852902f244e902cb44aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-036e1ab23d11bbe83602JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-a10cecf41a27b2809df8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-4158b3942dd80630a16cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-9400000000-1fe485d0af82d169052bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4654b7b7e766fa0a4c2bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-301f5de58f5b6678317eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4900000000-9dcbeff47e662d7a1842JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lki-9000000000-f7694af026d7ca6c20edJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-ee4a74a8e58214633453JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID73689
HMDB IDHMDB0031249
Pubchem Compound ID11039
Kegg IDNot Available
ChemSpider ID10571
FOODB IDFDB003279
Wikipedia IDMethyl isobutyrate
BioCyc IDNot Available