CHEBI:55381 - diacetone alcohol

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ChEBI Name diacetone alcohol
ChEBI ID CHEBI:55381
Definition A β-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C6H12O2
Net Charge 0
Average Mass 116.15830
InChI InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey SWXVUIWOUIDPGS-UHFFFAOYSA-N
SMILES CC(=O)CC(C)(C)O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing diacetone alcohol (CHEBI:55381) has role plant metabolite (CHEBI:76924)
diacetone alcohol (CHEBI:55381) is a β-hydroxy ketone (CHEBI:55380)
Synonyms Sources
2-Methyl-2-pentanol-4-one ChemIDplus
4-Hydroxy-2-keto-4-methylpentane ChemIDplus
4-Hydroxy-4-methyl-2-pentanone ChemIDplus
4-hydroxy-4-methylpentan-2-one ChemIDplus
Acetonyldimethylcarbinol ChemIDplus
Diacetonalkohol ChemIDplus
Diacetone-alcool ChemIDplus
Diacetonyl alcohol ChemIDplus
Dimethyl acetonyl carbinol ChemIDplus
Database Links Databases
Diacetone_alcohol Wikipedia
HMDB31511 HMDB
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Registry Numbers Types Sources
123-42-2 CAS Registry Number NIST Chemistry WebBook
123-42-2 CAS Registry Number ChemIDplus
1740440 Beilstein Registry Number Beilstein
1740440 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
16718565 PubMed citation CiteXplore
18155147 PubMed citation CiteXplore
24227491 PubMed citation CiteXplore
Last Modified
11 March 2014