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 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 a caramellic tasting compound. Based on a literature review very few articles have been published on Methyl levulinate.
CAS Number624-45-3
Structure
Thumb
Synonyms
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
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
Predicted GC-MSMethyl levulinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-8900000000-b07b7980c4c1666bc5992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9700000000-23b189cb24730f46cb7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9000000000-5fd6a242c7e3979be5b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-d3767472eafdb4be55b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9700000000-8cea383ab923f84de0cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-9000000000-96b153df7720ef8316002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a402f567feda80d938cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-9000000000-af6217f51c746dc5ebdf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-dddd75eee962691434dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06z3-9100000000-ea58db95fe8a20a230542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-14ff903aba73225f91772021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6c214c00ddc82c2c1fe02021-09-23View Spectrum
NMRNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference