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Ethyl dodecanoate (YMDB01332)

Identification
YMDB IDYMDB01332
NameEthyl dodecanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionEthyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl dodecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • Dodecanoic acid, ethyl ester
  • Ethyl dodecylate
  • Ethyl ester dodecanoic acid
  • Ethyl laurate
  • Ethyl laurinate
  • Ethyl n-dodecanoate
  • ethyl n-dodecanote
  • Lauric acid, ethyl ester
  • Dodecanoic acid ethyl ester
  • Lauric acid ethyl ester
  • Dodecanoate ethyl ester
  • Ethyl laurinic acid
  • Laate ethyl ester
  • Laic acid ethyl ester
  • Ethyl dodecanoic acid
  • Dodecanoic acid,ethyl ester
  • Ethyllaurate
  • FEMA 2441
  • Lauric acid, ethyl ester (8ci)
CAS number106-33-2
WeightAverage: 228.3709
Monoisotopic: 228.20893014
InChI KeyMMXKVMNBHPAILY-UHFFFAOYSA-N
InChIInChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
IUPAC Nameethyl dodecanoate
Traditional IUPAC Nameethyl laurate
Chemical FormulaC14H28O2
SMILESCCCCCCCCCCCC(=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 Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-10 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogP5.71 [KROP,HB ET AL. (1997)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.00079 g/LALOGPS
logP5.95ALOGPS
logP4.98ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability29.97 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
CleanFDB011947
FloralFDB011947
LeafFDB011947
SoapyFDB011947
SweetFDB011947
WaxyFDB011947
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)splash10-000l-9100000000-3c72f0ffdafbe522391eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-9c0b8381b214359f116bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9300000000-53980699cddfb543d2dbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-3c72f0ffdafbe522391eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-9c0b8381b214359f116bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9300000000-53980699cddfb543d2dbJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-e60d5951cdca399e94e1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1590000000-2d567432d2ca43be4a59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0564-6920000000-54c134bdee53b5229698JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-36fccd37359860945ed9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-2790000000-523de103778fd01c8bb1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-5930000000-43a5c8836eb357352a42JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9400000000-704561cf45a59278197eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0930000000-a29bb77cdf30a39f07faJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2910000000-69f6c916b66e68e802b6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-66f2c03d796a9bc2e8cfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9770000000-61a5087486f983026b33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-3f808f84f5607a846a1eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-de04c2beb589547f4641JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-004i-9700000000-e60d5951cdca399e94e1JSpectraViewer | MoNA
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 ID87427
HMDB IDHMDB0033788
Pubchem Compound ID7799
Kegg IDNot Available
ChemSpider ID7512
FOODB IDFDB011947
Wikipedia IDNot Available
BioCyc IDNot Available