Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:51 UTC
Update date2015-07-21 06:43:15 UTC
Primary IDFDB020166
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl levulinate
DescriptionFlavouring ingredient
CAS Number539-88-8
Structure
Thumb
Synonyms
SynonymSource
Ethyl 4-oxopentanoic acidGenerator
Ethyl 3-acetylpropionateHMDB
Ethyl 4-ketovalerateHMDB
Ethyl 4-oxovalerateHMDB
Ethyl acetylpropanoateHMDB
Ethyl ketovalerateHMDB
Ethyl laevulinateHMDB
Ethyl levulateHMDB
FEMA 2442HMDB
Levulinic acid, ethyl esterHMDB
Pentanoic acid, 4-oxo-, ethyl esterHMDB
Ethyl levulinateMeSH
Ethyl 4-oxopentanoateHMDB
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
Chemical FormulaC7H12O3
IUPAC nameethyl 4-oxopentanoate
InChI IdentifierInChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChI KeyGMEONFUTDYJSNV-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC(C)=O
Average Molecular Weight144.1684
Monoisotopic Molecular Weight144.07864425
Classification
Description 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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.32%; H 8.39%; O 33.29%DFC
Melting Point< 25 oC
Boiling PointBp0.1 38°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.01DFC
Refractive Indexn20D 1.4220DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be46500View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec61View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea84591152View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be46500View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec61View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea84591152View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2e03e600798fe0d0267aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-3900000000-0ea35fa03edfeb06ce8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9400000000-7691a84859184726e377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kal-9000000000-c7f31a62338261696c0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-24e10e783fc3d79e6041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-899dae367a08b4ae58d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-ca99a895a8aa02feaf2bView in MoNA
ChemSpider ID13853514
ChEMBL IDCHEMBL3182933
KEGG Compound IDNot Available
Pubchem Compound ID10883
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40433
CRC / DFC (Dictionary of Food Compounds) IDCVR73-P:MLM52-X
EAFUS ID1243
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024311
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference