Record Information
Version1.0
Creation date2015-10-09 22:31:27 UTC
Update date2017-01-19 02:36:29 UTC
FoodComEx IDPC000596
FoodDB RecordFDB022784
Chemical Information
Name2-Hydroxy-2-methylbutyric acid
Description2-Hydroxy-2-methylbutyric acid is an unusual metabolite found in the urine of patients with 2-hydroxyglutaric aciduria and maple syrup urine disease. 2-Hydroxy-2-methylbutyric acid is also a secondary metabolite found in human urine after exposure to the gasoline additive tert-amyl-Me-ether (TAME). (PMID 11504147, 10828258, 9260660, 11482739) [HMDB]
CAS Number3739-30-8
Structure
Thumb
Synonyms
SynonymSource
(+/-)-2-Hydroxy-2-methylbutanoatehmdb
(+/-)-2-Hydroxy-2-methylbutanoic acidhmdb
(+/-)-2-Hydroxy-2-methylbutyric acidhmdb
(+/-)-a-Hydroxy-a-methylbutyric acidhmdb
(+/-)-alpha-Hydroxy-alpha-methylbutyric acidhmdb
2-Hydroxy-2-Methyl Butyratehmdb
2-Hydroxy-2-Methyl Butyric acidhmdb
2-hydroxy-2-methyl-butanoatehmdb
2-hydroxy-2-methyl-Butanoic acidhmdb
2-hydroxy-2-methyl-butyratehmdb
2-hydroxy-2-methyl-Butyric acidhmdb
2-Hydroxy-2-methyl-n-butyratehmdb
2-Hydroxy-2-methyl-n-butyric acidhmdb
2-Hydroxy-2-methylbutanoatehmdb
2-Hydroxy-2-methylbutanoic acidhmdb
2-Hydroxy-2-methylbutyratehmdb
2-Hydroxy-2-methylbutyric acidhmdb
2-Methyl-2-hydroxybutyric acidhmdb
a-hydroxy-a-methyl-Butyric acidhmdb
a-Hydroxy-a-methylbutyric acidhmdb
alpha-hydroxy-alpha-methyl-Butyric acidhmdb
alpha-Hydroxy-alpha-methylbutyric acidhmdb
Chemical FormulaC5H10O3
IUPAC name2-hydroxy-2-methylbutanoic acid
InChI IdentifierInChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
InChI KeyMBIQENSCDNJOIY-UHFFFAOYSA-N
Isomeric SMILESCCC(C)(O)C(O)=O
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Tertiary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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 E881
MetaSci HMDB0001987
Sigma-Aldrich HMDB0001987