Record Information
Version1.0
Creation date2015-10-09 22:32:07 UTC
Update date2017-01-19 02:36:33 UTC
FoodComEx IDPC000712
FoodDB RecordFDB011799
Chemical Information
NameAcetoin
DescriptionConstituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Flavouring ingredient. [DFC] Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is used as a food flavoring (in baked goods) and a fragrance. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe. [Wikipedia].
CAS Number513-86-0
Structure
Thumb
Synonyms
SynonymSource
(R)-2-AcetoinHMDB
(R)-3-Hydroxybutan-2-oneHMDB
(R)-DimethylketolHMDB
(S)-2-AcetoinChEBI
1-Hydroxyethyl methyl ketonedb_source
2-AcetoinChEBI
2-Butanol-3-oneHMDB
2-Hydroxy-3-butanoneChEBI
2-Hydroxy-3-oxobutaneHMDB
2,3-ButanoloneChEBI
3-Hydroxy-2-butanonemanual
3-Hydroxybutan-2-oneChEBI
3-Hydroxyl-2-butanoneHMDB
Acetoindb_source
AcetoineHMDB
Acetylmethylcarbinoldb_source
b-OxobutaneHMDB
beta-oxobutanebiospider
Butan-2-one 3-hydroxybiospider
Dimethylketoldb_source
FEMA 2008db_source
g-Hydroxy-b-oxobutaneGenerator
gamma-Hydroxy-beta-oxobutaneChEBI
gamma-hydroxy-beta;-oxobutanebiospider
Methylacetylcarbinoldb_source
γ-hydroxy-β-oxobutaneGenerator
Chemical FormulaC4H8O2
IUPAC name3-hydroxybutan-2-one
InChI IdentifierInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChI KeyROWKJAVDOGWPAT-UHFFFAOYSA-N
Isomeric SMILESCC(O)C(C)=O
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAcyloins
Alternative Parents
Substituents
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point15 oC
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
AKSci C533
AKSci J93831
AKSci HMDB0003243
MetaSci HMDB0003243
Toronto Research Chemicals A163775