Survey with prize
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:30 UTC
Update Date2019-01-11 19:59:04 UTC
HMDB IDHMDB0040433
Secondary Accession Numbers
  • HMDB40433
Metabolite Identification
Common NameEthyl levulinate
DescriptionEthyl levulinate is a flavouring ingredient.
Structure
Data?1547236744
Synonyms
ValueSource
Ethyl 3-acetylpropionateHMDB
Ethyl 4-ketovalerateHMDB
Ethyl 4-oxopentanoateHMDB
Ethyl 4-oxovalerateHMDB
Ethyl acetylpropanoateHMDB
Ethyl ketovalerateHMDB
Ethyl laevulinateHMDB
Ethyl levulateHMDB
FEMA 2442HMDB
Levulinic acid, ethyl esterHMDB
Pentanoic acid, 4-oxo-, ethyl esterHMDB
Chemical FormulaC7H12O3
Average Molecular Weight144.1684
Monoisotopic Molecular Weight144.07864425
IUPAC Nameethyl 4-oxopentanoate
Traditional Nameethyl levulinate
CAS Registry Number539-88-8
SMILES
CCOC(=O)CCC(C)=O
InChI Identifier
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChI KeyGMEONFUTDYJSNV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Fatty acid ester
  • Fatty acyl
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility22.7 g/LALOGPS
logP0.38ALOGPS
logP0.43ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)17.54ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.61 m³·mol⁻¹ChemAxon
Polarizability15.4 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be46500JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec61JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea84591152JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be46500JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec61JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea84591152JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2e03e600798fe0d0267aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-3900000000-0ea35fa03edfeb06ce8bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9400000000-7691a84859184726e377JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kal-9000000000-c7f31a62338261696c0fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-24e10e783fc3d79e6041JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-899dae367a08b4ae58d5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-ca99a895a8aa02feaf2bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020166
KNApSAcK IDNot Available
Chemspider ID13853514
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10883
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .