Survey with prize
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01347
NamePropyl hexanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionPropyl hexanoate, also known as propyl caproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propyl hexanoate.
Structure
Thumb
Synonyms
  • 1-hexanoate
  • 1-pentacarboxylate
  • 1-pentanecarboxylate
  • butylacetate
  • caproate
  • capronate
  • Hexanoic acid, propyl ester
  • hexoate
  • hexylate
  • n-caproate
  • n-hexanoate
  • n-hexoate
  • n-hexylate
  • n-propyl hexanoate
  • n-Propyl n-hexanoate
  • pentanecarboxylate
  • pentylformate
  • Propyl caproate
  • Caproic acid propyl ester
  • Caproyl acid propyl ester
  • Hexanoic acid propyl ester
  • N-Propyl hexanoaten
  • Caproate propyl ester
  • Hexanoate propyl ester
  • Propyl caproic acid
  • Propyl hexanoic acid
  • FEMA 2949
  • Propionyl hexanoic acid
CAS number626-77-7
WeightAverage: 158.238
Monoisotopic: 158.13067982
InChI KeyHTUIWRWYYVBCFT-UHFFFAOYSA-N
InChIInChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
IUPAC Namepropyl hexanoate
Traditional IUPAC Namepropyl hexanoate
Chemical FormulaC9H18O2
SMILES[H]C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])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-68.7 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP3.3ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.4 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
FruitFDB012451
FruityFDB012451
GreenFDB012451
JuicyFDB012451
PineappleFDB012451
SweetFDB012451
TropicalFDB012451
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)splash10-0006-9100000000-78e2f22b459e7b745a6cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-78e2f22b459e7b745a6cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bg-9100000000-6950cce73901efdb88deJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-285a3d5390dd4977108aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-9200000000-0ec108b61260c654c9b1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f7cee0d3b004231162f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-6900000000-c537c5b630b15b3e3ca9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-9700000000-f24ab3470ecf62aa5f82JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mp-9100000000-0a8339d9b27a6e82fe25JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05tg-9200000000-f05b25925ee91b42c409JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-61e2a0af99b931345ff7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-19651ed4f949923d5cddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-77bff7da6594c7706cb9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9000000000-8885c94356529fb9efa2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-da64381a314f23432a96JSpectraViewer
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 ID87365
HMDB IDHMDB0034165
Pubchem Compound ID12293
Kegg IDNot Available
ChemSpider ID11790
FOODB IDFDB012451
Wikipedia IDPropyl hexanoate
BioCyc IDNot Available