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Identification
YMDB IDYMDB01743
NameMethyl butanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMethyl butyrate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • Butanoic acid, methyl ester
  • Butyric acid, methyl ester
  • Methyl butyrate
  • Methyl ester of butanoic acid
  • Methyl n-butanoate
  • Methyl n-butyrate
  • n-Butyric acid methyl ester
  • n-C3H7COOCH3
  • Methyl butyric acid
  • Methyl butanoate
  • Methyl butanoic acid
CAS number623-42-7
WeightAverage: 102.1317
Monoisotopic: 102.068079564
InChI KeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
InChIInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
IUPAC Namemethyl butanoate
Traditional IUPAC Namemethyl butyrate
Chemical FormulaC5H10O2
SMILESCCCC(=O)OC
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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
StateLiquid
Charge0
Melting point-85.8 °C
Experimental Properties
PropertyValueReference
Water Solubility15 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogP1.29 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility28.2 g/LALOGPS
logP1.22ALOGPS
logP1.07ChemAxon
logS-0.56ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.64 m³·mol⁻¹ChemAxon
Polarizability11.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
AppleFDB012084
BananaFDB012084
EtherFDB012084
FruitFDB012084
FruityFDB012084
PineappleFDB012084
SweetFDB012084
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)splash10-00dl-9000000000-b0683e7f6a55b4e40d11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-baf5efad57ba73b6f451JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-8a7acd9e42c22517c60dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-ba948fad382703d250d8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-b0683e7f6a55b4e40d11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-baf5efad57ba73b6f451JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-8a7acd9e42c22517c60dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-ba948fad382703d250d8JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-222b7c045b577f2de54bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-9500000000-037f1e696a0e37e25696JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-9300000000-e1a18db6742d2c6fc57dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-17e524f7ae5882020915JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-5bf8de569c9c932dd360JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-9600000000-322a87e75805219758f2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-b99fba8bb3d3a454fe41JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-122de4bce74db46c6894JSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0033890
Pubchem Compound ID12180
Kegg IDNot Available
ChemSpider ID11680
FOODB IDFDB012084
Wikipedia IDMethyl butyrate
BioCyc IDNot Available