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Showing Compound Propyl levulinate (FDB021776)

Record Information
Version1.0
Creation date2011-03-30 21:42:22 UTC
Update date2015-07-21 06:56:03 UTC
Primary IDFDB021776
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl levulinate
DescriptionPropyl levulinate, also known as propyl 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. Propyl levulinate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl levulinate is a sweet and caramellic tasting compound.
CAS Number645-67-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Propyl levulinic acidGenerator
4-Oxopentanoic acid, 9ciHMDB
Propyl 4-oxopentanoateHMDB
Propyl esterHMDB
4-Oxopentanoic acid, 9CI; Propyl esterdb_source
Predicted Properties
PropertyValueSource
Water Solubility7.41 g/LALOGPS
logP0.84ALOGPS
logP0.96ChemAxon
logS-1.3ALOGPS
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 Count6ChemAxon
Refractivity41.13 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O3
IUPAC namepropyl 4-oxopentanoate
InChI IdentifierInChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3
InChI KeyQOSMNYMQXIVWKY-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CCC(C)=O
Average Molecular Weight158.197
Monoisotopic Molecular Weight158.094294311
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
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 60.74%; H 8.92%; O 30.34%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
GC-MSPropyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-34c91c962a120e792e12Spectrum
GC-MSPropyl levulinate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-34c91c962a120e792e12Spectrum
Predicted GC-MSPropyl levulinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-914862039bd66e32ced3Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-4900000000-4093b74b7b5a0218c80bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-2276440da102112d1d34Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-168121b3656011c32723Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-6900000000-7778c727a69451f2f698Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mk-9600000000-000b782eab720d913ff1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-4559a56487cffc55d4f6Spectrum
NMRNot Available
ChemSpider ID191778
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID221069
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41616
CRC / DFC (Dictionary of Food Compounds) IDCVR73-P:MPP85-A
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 IDrw1586481
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.
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