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Identification
YMDB IDYMDB01342
NameEthyl pentanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionEthyl pentanoate, also commonly known as ethyl valerate, is an organic compound used in flavors. It is an ester with the molecular formula C7H14O2. This colorless liquid is poorly soluble in water but miscible with organic solvents. As is the case with most volatile esters, it has a pleasant aroma and taste. It is used as a food additive to impart a fruity flavor, particularly of apple. [Wikipedia]
Structure
Thumb
Synonyms
  • Ethyl n-valerate
  • Ethyl valerate
  • n-Valeric acid ethyl ester
  • Pentanoic acid, ethyl ester
  • Valeric acid, ethyl ester
  • Ethyl pentanoic acid
  • Ethyl valerianate
  • FEMA 2462
  • Valeric acid, ethyl ester (8ci)
CAS number539-82-2
WeightAverage: 130.1849
Monoisotopic: 130.099379692
InChI KeyICMAFTSLXCXHRK-UHFFFAOYSA-N
InChIInChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
IUPAC Nameethyl pentanoate
Traditional IUPAC Nameethyl valerate
Chemical FormulaC7H14O2
SMILESCCCCC(=O)OCC
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 DescriptorsNot Available
Physical Properties
StateLiquid
Charge0
Melting point-91.2 °C
Experimental Properties
PropertyValueReference
Water Solubility2.21 mg/mL at 25 oC [SUZUKI,T (1991)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility3.71 g/LALOGPS
logP2.36ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.99 m³·mol⁻¹ChemAxon
Polarizability15.41 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
AppleFDB020019
FruitFDB020019
FruityFDB020019
GreenFDB020019
PineappleFDB020019
SweetFDB020019
TropicalFDB020019
YeastFDB020019
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)splash10-002r-9000000000-0f14f9667756ca3a3845JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9000000000-909ffa0990cafcc628c8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9000000000-0f14f9667756ca3a3845JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9000000000-909ffa0990cafcc628c8JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-8d3741c06f5b20364a08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-0fdcc307bdfc2bdf2855JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001c-9200000000-535d9a91dc7127363a27JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-84e69547e228006e4784JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-7900000000-77079675ce2667567bafJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9300000000-d0c39c22abb963283841JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0537-9000000000-426aaa4c2c367b7b1f0eJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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 IDHMDB0040297
Pubchem Compound ID10882
Kegg IDNot Available
ChemSpider ID10420
FOODB IDFDB020019
WikipediaEthyl_pentanoate
BioCyc IDNot Available