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Showing Compound Methyl levulinate (FDB021756)

Record Information
Version1.0
Creation date2011-03-30 21:41:55 UTC
Update date2015-07-21 06:55:45 UTC
Primary IDFDB021756
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl levulinate
DescriptionMethyl levulinate, also known as me ester, 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. Methyl levulinate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl levulinate is a caramellic tasting compound.
CAS Number624-45-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl levulinic acidGenerator
4-Oxopentanoic acid, 9ciHMDB
Me esterHMDB
Methyl-4-oxopentanoateMeSH
Levulinic acid, methyl esterMeSH
Methyl-4-oxovalerateMeSH
4-Oxopentanoic acid, 9CI; Me esterdb_source
Predicted Properties
PropertyValueSource
Water Solubility62.3 g/LALOGPS
logP-0.17ALOGPS
logP0.077ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)17.55ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.86 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O3
IUPAC namemethyl 4-oxopentanoate
InChI IdentifierInChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
InChI KeyUAGJVSRUFNSIHR-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCC(C)=O
Average Molecular Weight130.143
Monoisotopic Molecular Weight130.062994182
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 methyl ester
  • Fatty acid ester
  • Fatty acyl
  • Methyl ester
  • 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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionLiq.DFC
Mass CompositionC 55.37%; H 7.74%; O 36.88%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-a5e3492256d9057b1bd5Spectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-5b42adf83e422cffefb6Spectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-24fa3ff739ff064312abSpectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-052b-9000000000-586bf3653d76af66925dSpectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-bb7c3071a74cb6e1f66aSpectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-820d538b4336c074ba52Spectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0007-9200000000-691ce72acd41e468f682Spectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-052b-9000000000-586bf3653d76af66925dSpectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-bb7c3071a74cb6e1f66aSpectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-820d538b4336c074ba52Spectrum
GC-MSMethyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0007-9200000000-691ce72acd41e468f682Spectrum
Predicted GC-MSMethyl levulinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-a5e3492256d9057b1bd5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-8900000000-b07b7980c4c1666bc599Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9700000000-23b189cb24730f46cb7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9000000000-5fd6a242c7e3979be5b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-d3767472eafdb4be55b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9700000000-8cea383ab923f84de0ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-9000000000-96b153df7720ef831600Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a402f567feda80d938cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-9000000000-af6217f51c746dc5ebdfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-dddd75eee962691434ddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06z3-9100000000-ea58db95fe8a20a23054Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-14ff903aba73225f9177Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6c214c00ddc82c2c1fe0Spectrum
NMR
TypeDescriptionView
ChemSpider ID62563
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID69354
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41602
CRC / DFC (Dictionary of Food Compounds) IDCVR73-P:CVR79-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046941
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
caramellic
  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