FComEx: Acetoin (PC000712)

Record Information

Version

1.0

Creation date

2015-10-09 22:32:07 UTC

Update date

2017-01-19 02:36:33 UTC

FoodComEx ID

PC000712

FoodDB Record

FDB011799

Chemical Information

Name

Acetoin

Description

Constituent 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 Number

513-86-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
(R)-2-Acetoin	HMDB
(R)-3-Hydroxybutan-2-one	HMDB
(R)-Dimethylketol	HMDB
(S)-2-Acetoin	ChEBI
1-Hydroxyethyl methyl ketone	db_source
2-Acetoin	ChEBI
2-Butanol-3-one	HMDB
2-Hydroxy-3-butanone	ChEBI
2-Hydroxy-3-oxobutane	HMDB
2,3-Butanolone	ChEBI
3-Hydroxy-2-butanone	manual
3-Hydroxybutan-2-one	ChEBI
3-Hydroxyl-2-butanone	HMDB
Acetoin	db_source
Acetoine	HMDB
Acetylmethylcarbinol	db_source
b-Oxobutane	HMDB
beta-oxobutane	biospider
Butan-2-one 3-hydroxy	biospider
Dimethylketol	db_source
FEMA 2008	db_source
g-Hydroxy-b-oxobutane	Generator
gamma-Hydroxy-beta-oxobutane	ChEBI
gamma-hydroxy-beta;-oxobutane	biospider
Methylacetylcarbinol	db_source
γ-hydroxy-β-oxobutane	Generator

Chemical Formula

C4H8O2

IUPAC name

3-hydroxybutan-2-one

InChI Identifier

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChI Key

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C(C)=O

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Acyloins

Alternative Parents

Substituents