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4-Oxopentanoic acid (PC000107)

Record Information
Version1.0
Creation date2015-10-09 22:28:27 UTC
Update date2017-01-19 02:36:13 UTC
FoodComEx IDPC000107
FoodDB RecordFDB003296
Chemical Information
Name4-Oxopentanoic acid
DescriptionFound in beet, caramel etcand is also reported in papaya (Carica papaya), wheat bread, rice bran, sake and Chinese quince fruit (Chaenomeles legenaria)and is also production by lychee (Litchi chinensis), Malabar spinach (Basella rubra) and Phyllophora subspecies Flavour ingredient.
CAS Number123-76-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
β-Acetylpropionic acidbiospider
3-Acetylpropionatebiospider
3-Acetylpropionic aciddb_source
3-Ketobutane-1-carboxylateGenerator
3-Ketobutane-1-carboxylic acidbiospider
4-Ketovaleratebiospider
4-Ketovaleric acidbiospider
4-Oxopentanoatebiospider
4-Oxovaleratebiospider
4-Oxovaleric acidbiospider
Acetopropionic acidbiospider
Acetylpropionic acidbiospider
b-Acetylpropionatebiospider
b-Acetylpropionic acidbiospider
beta-Acetylpropionatebiospider
beta-Acetylpropionic acidbiospider
Centopropionic acidbiospider
FEMA 2627db_source
g-Ketovaleratebiospider
g-ketovaleric acidbiospider
gamma-Ketovaleratebiospider
gamma-Ketovaleric acidbiospider
Laevulic acidbiospider
Laevulinatebiospider
Laevulinic acidbiospider
LaevulinsaeureChEBI
LEVAChEBI
Levulatebiospider
Levulic acidbiospider
Levulinatebiospider
Levulinic acidChEBI
Levulinic acid, 8CIdb_source
LevulinsaeureChEBI
Pentanoic acid, 4-oxobiospider
Pentanoic acid, 4-oxo-biospider
Propionic acid, 3-acetyl-biospider
Valeric acid, 4-oxo-biospider
β-acetylpropionateGenerator
β-acetylpropionic acidGenerator
γ-ketovalerateGenerator
γ-ketovaleric acidGenerator
Chemical FormulaC5H8O3
IUPAC name4-oxopentanoic acid
InChI IdentifierInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChI KeyJOOXCMJARBKPKM-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CCC(O)=O
Average Molecular Weight116.1152
Monoisotopic Molecular Weight116.047344122
Chemical Taxonomy
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
  • Short-chain keto acid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP-0.49HANSCH,C ET AL. (1995)
Experimental Water SolubilityNot Available
Melting PointMp 33.5°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 500 mg
Delivery TimeNot Available
Storage Formliquid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci G565
AKSci J93629
MetaSci HMDB0000720
Sigma-Aldrich HMDB0000720
Toronto Research Chemicals L379500