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Identification
YMDB IDYMDB16012
NameEthyl undecanoate
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionEthyl undecanoate, also known as fema 3492, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl undecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • Ethyl undecanoic acid
  • Ethyl hendecanoate
  • Ethyl N-undecanoate
  • Ethyl undecylate
  • FEMA 3492
  • N-Undecanoic acid ethyl ester
  • Undecanoic acid ethyl ester
  • Undecanoic acid, ethyl ester
CAS numberNot Available
WeightAverage: 214.3443
Monoisotopic: 214.193280076
InChI KeyIAFQYUQIAOWKSB-UHFFFAOYSA-N
InChIInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
IUPAC Nameethyl undecanoate
Traditional IUPAC Nameethyl undecanoate
Chemical FormulaC13H26O2
SMILESCCCCCCCCCCC(=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 pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP5.45ALOGPS
logP4.54ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.6 m³·mol⁻¹ChemAxon
Polarizability27.99 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
CoconutFDB000701
CognacFDB000701
FattyFDB000701
SoapyFDB000701
WaxyFDB000701
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0029552
Pubchem Compound ID12327
Kegg IDNot Available
ChemSpider ID11822
FOODB IDFDB000701
Wikipedia IDNot Available
BioCyc IDNot Available