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Identification
YMDB IDYMDB01685
NameEthyl lactate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionEthyl lactate, also known as ethyl lactic acid, belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. Ethyl lactate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl lactate may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • 2-hydroxypropanoic acid, ion(1-)
  • 2-hydroxypropionate
  • Actylol
  • Acytol
  • Ethyl 2-hydroxypropanoate
  • Ethyl 2-hydroxypropionate
  • Ethyl alpha-hydroxypropionate
  • Ethyl ester of lactic acid
  • Ethyl L-lactate
  • Ethylester kyseliny mlecne
  • Eusolvan
  • Lactate d'ethyle
  • Lactic acid, ethyl ester
  • MeCH(OH)CO2 anion
  • Propanoic acid, 2-hydroxy-, ethyl ester
  • Solactol
  • Ethyl lactic acid
  • Ethyl methacrylate monomer
CAS number97-64-3
WeightAverage: 114.1424
Monoisotopic: 114.068079564
InChI KeySUPCQIBBMFXVTL-UHFFFAOYSA-N
InChIInChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3
IUPAC Nameethyl 2-methylprop-2-enoate
Traditional IUPAC Nameethyl methacrylate
Chemical FormulaC6H10O2
SMILESCCOC(=O)C(C)=C
Chemical Taxonomy
Description belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnoate esters
Alternative Parents
Substituents
  • Enoate ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water Solubility1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility20.6 g/LALOGPS
logP1.69ALOGPS
logP1.66ChemAxon
logS-0.74ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability12.48 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
ButterNot Available
ButterscotchNot Available
ButteryNot Available
FruitNot Available
FruityNot Available
SharpNot Available
TartNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-04c5e7f9c10091d230f7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-58b014c093c55ea84ad5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9400000000-aba8db39fe14000ee19aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ee7abf0ea4e3b8f8ba34JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-91e0a27ef914591aa210JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-5900000000-d5e01db1be0efd000d02JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-c5dedf2937f4aa9b3bb2JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID24996
HMDB IDNot Available
Pubchem Compound ID7344
Kegg IDNot Available
ChemSpider ID7066
FOODB IDNot Available
Wikipedia IDEthyl lactate
BioCyc IDNot Available