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Identification
YMDB IDYMDB01397
Namepropyl butanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionPropyl butyrate, also known as propyl bytanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • Butyric acid, propyl ester
  • n-Butyric acid n-propyl ester
  • n-Propyl butyrate
  • n-Propyl n-butyrate
  • Propyl butyrate
  • propyl bytanoate
  • Propyl ester of butanoic acid
  • Propyl n-butyrate
  • Propylester kyseliny maselne
  • 1-Propyl butyrate
  • Butanoic acid, propyl ester
  • N-Propanol butyrate
  • N-Propyl-N-butanoate
  • Propyl butanoate
  • 1-Propyl butyric acid
  • Butanoate, propyl ester
  • Butyrate, propyl ester
  • N-Butyrate N-propyl ester
  • N-Propanol butyric acid
  • N-Propyl butyric acid
  • N-Propyl N-butyric acid
  • N-Propyl-N-butanoic acid
  • Propyl butanoic acid
  • Propyl ester OF butanoate
  • Propyl N-butyric acid
  • Propyl butyric acid
  • Propionyl butyric acid
CAS number105-66-8
WeightAverage: 130.1849
Monoisotopic: 130.099379692
InChI KeyHUAZGNHGCJGYNP-UHFFFAOYSA-N
InChIInChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
IUPAC Namepropyl butanoate
Traditional IUPAC NameN-propylbutyrate
Chemical FormulaC7H14O2
SMILES[H]C([H])([H])C([H])([H])C([H])([H])OC(=O)C([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
StateLiquid
Charge0
Melting point-95.2 °C
Experimental Properties
PropertyValueReference
Water Solubility1.62 mg/mL at 17 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility4.2 g/LALOGPS
logP2.32ALOGPS
logP1.95ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability15.44 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
ApricotFDB019246
FruityFDB019246
PineappleFDB019246
RancidFDB019246
SolventFDB019246
SweatyFDB019246
SweetFDB019246
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID89719
HMDB IDHMDB0039618
Pubchem Compound ID7762
Kegg IDNot Available
ChemSpider ID7482
FOODB IDFDB019246
Wikipedia IDNot Available
BioCyc IDNot Available