Record Information
Version1.0
Creation date2015-10-09 22:30:35 UTC
Update date2017-01-19 02:36:22 UTC
FoodComEx IDPC000412
FoodDB RecordFDB022147
Chemical Information
NameEthylmalonic acid
DescriptionEthylmalonic acid is identified in the urine of patients with short-chain acyl-coenzyme A dehydrogenase deficiency, which is a fatty acid metabolism disorder. [HMDB]
CAS Number601-75-2
Structure
Thumb
Synonyms
SynonymSource
1,1-Propanedicarboxylatehmdb
1,1-Propanedicarboxylic acidhmdb
2-EthylmalonateGenerator
2-Ethylmalonic acidChEBI
a-Carboxybutyratehmdb
a-Carboxybutyric acidhmdb
alpha-Carboxybutyratehmdb
alpha-Carboxybutyric acidhmdb
ethyl-Malonic acidhmdb
Ethylmalonatehmdb
Ethylmalonic acidhmdb
α-carboxybutyrateGenerator
α-carboxybutyric acidGenerator
Chemical FormulaC5H8O4
IUPAC name2-ethylpropanedioic acid
InChI IdentifierInChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChI KeyUKFXDFUAPNAMPJ-UHFFFAOYSA-N
Isomeric SMILESCCC(C(O)=O)C(O)=O
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentBranched fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • 1,3-dicarbonyl compound
  • Dicarboxylic 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 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 2 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
AKSci M438
MetaSci HMDB0000622
Sigma-Aldrich HMDB0000622
Toronto Research Chemicals E922020