Record Information
Version1.0
Creation date2015-10-09 22:28:24 UTC
Update date2017-01-19 02:36:12 UTC
FoodComEx IDPC000104
FoodDB RecordFDB021937
Chemical Information
NameMethylacetoacetic acid
DescriptionMethylacetoacetic acid has been identified in the urine of patients with an inherited deficiency of propionyl-CoA carboxylase (PMID 630060), and after isoleucine loading in the diagnosis of 2-methylacetoacetyl-CoA thiolase deficiency. (PMID 1861461) [HMDB]
CAS Number105-45-3
Structure
Thumb
Synonyms
SynonymSource
1-Methoxybutane-1,3-dionehmdb
3-oxo-Butanoatehmdb
3-oxo-Butanoic acidhmdb
3-oxo-Butanoic acid methyl esterhmdb
3-Oxobutanoatehmdb
3-Oxobutanoic acidhmdb
3-Oxobutanoic acid methyl esterhmdb
3-Oxobutyric acid methyl esterhmdb
Acetoacetate methyl esterhmdb
Acetoacetic acid methyl esterhmdb
Acetoacetic methyl esterhmdb
Methyl 3-oxobutanoatehmdb
Methyl 3-oxobutanoic acidhmdb
Methyl 3-oxobutyratehmdb
Methyl acetoacetatehmdb
Methyl acetylacetatehmdb
Methyl acetylacetonatehmdb
Chemical FormulaC5H8O3
IUPAC namemethyl 3-oxobutanoate
InChI IdentifierInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChI KeyWRQNANDWMGAFTP-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CC(C)=O
Average Molecular Weight116.1152
Monoisotopic Molecular Weight116.047344122
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Beta-keto acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
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 1 g
Delivery TimeNot Available
Storage Formsolid
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
Toronto Research Chemicals O848425