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CHEBI:14750 - acetylacetone

Default Structure
ChEBI IDCHEBI:14750
ChEBI Nameacetylacetone
Stars
DefinitionA β-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups.
Last Modified12 August 2015
DownloadsMolfile
FormulaC5H8O2
Net Charge0
Average Mass100.117
Monoisotopic Mass100.05243
SMILESCC(=O)CC(C)=O
InChIInChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKeyYRKCREAYFQTBPV-UHFFFAOYSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
acetylacetone (CHEBI:14750) is a β-diketone (CHEBI:67265)
acetylacetone (CHEBI:14750) is conjugate acid of acetylacetonate (CHEBI:30395)
Incoming Relation(s)
acetylacetonate (CHEBI:30395) is conjugate base of acetylacetone (CHEBI:14750)
IUPAC Name 
pentane-2,4-dione
Synonyms  Source
2,4-dioxopentaneChemIDplus
2,4-DioxopentaneKEGG COMPOUND
2,4-pentadioneNIST Chemistry WebBook
2,4-pentanedioneChemIDplus
ACACNIST Chemistry WebBook
acetoacetoneChemIDplus
UniProt Name  Source
acetylacetoneUniProt
Manual XrefsDatabases
AcetylacetoneWikipedia
C15499KEGG COMPOUND
CPD-8879MetaCyc
HMDB0031648HMDB
Registry NumbersSources
Gmelin:2537Gmelin
Reaxys:741937Reaxys
CAS:123-54-6NIST Chemistry WebBook
CAS:123-54-6KEGG COMPOUND
CAS:123-54-6ChemIDplus
Citations