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Identification
YMDB IDYMDB01331
NameEthyl propanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionEthyl propionate, also known as fema 2456, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl propionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl propionate exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
Synonyms
  • C2H5COOC2H5
  • Ethyl ester of propanoic acid
  • Ethyl n-propionate
  • Ethyl propionate
  • Ethylester kyseliny propionove
  • n-Esyl propanoate
  • Propanoic acid, ethyl ester
  • Propionate d'ethyle
  • Propionic acid, ethyl ester
  • Propionic ester
  • Propionic ether
  • Propionic acid ethyl ester
  • Ethyl N-propionic acid
  • Propionate ethyl ester
  • Ethyl propionic acid
  • Ethyl propanoate
  • Ethylpropionate
  • FEMA 2456
  • Ethyl propanoic acid
CAS number105-37-3
WeightAverage: 102.1317
Monoisotopic: 102.068079564
InChI KeyFKRCODPIKNYEAC-UHFFFAOYSA-N
InChIInChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
IUPAC Nameethyl propanoate
Traditional IUPAC Nameethyl propionate
Chemical FormulaC5H10O2
SMILESCCOC(=O)CC
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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-73.9 °C
Experimental Properties
PropertyValueReference
Water Solubility19.2 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogP1.21 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility42.4 g/LALOGPS
logP1.32ALOGPS
logP0.98ChemAxon
logS-0.38ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.79 m³·mol⁻¹ChemAxon
Polarizability11.24 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
FruitFDB001366
FruityFDB001366
GrapeFDB001366
JuicyFDB001366
PineappleFDB001366
RumFDB001366
SweetFDB001366
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)splash10-056r-9000000000-4c782cf1377c63ba500bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a57095JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a5584JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-4c782cf1377c63ba500bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a57095JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a5584JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-d8c882e4d6d984b30177JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-90212ac40c6b51dcdd33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-583d0ba5bc1c26cf4056JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-d5f67405fe4a08427274JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-8900000000-d2dbdb7d791de01a1c9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9200000000-f9a08c68ba5d59c6fb14JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a269f0d8c1cbd9733bf5JSpectraViewer
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 ID41330
HMDB IDHMDB0030058
Pubchem Compound ID7749
Kegg IDNot Available
ChemSpider ID7463
FOODB IDFDB001366
Wikipedia IDEthyl propionate
BioCyc IDNot Available