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CHEBI:63552 - 1-phenyl-1,2-propanedione

ChEBI IDCHEBI:63552
ChEBI Name1-phenyl-1,2-propanedione
Stars
DefinitionAn α-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee.
Last Modified28 July 2014
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC9H8O2
Net Charge0
Average Mass148.161
Monoisotopic Mass148.05243
SMILESCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyBVQVLAIMHVDZEL-UHFFFAOYSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
1-phenyl-1,2-propanedione (CHEBI:63552) has parent hydride propylbenzene (CHEBI:42630)
1-phenyl-1,2-propanedione (CHEBI:63552) has role plant metabolite (CHEBI:76924)
1-phenyl-1,2-propanedione (CHEBI:63552) is a aromatic ketone (CHEBI:76224)
1-phenyl-1,2-propanedione (CHEBI:63552) is a α-diketone (CHEBI:51869)
IUPAC Name 
1-phenylpropane-1,2-dione
Synonyms  Source
PyruvophenoneKEGG COMPOUND
Methyl phenyl glyoxalChemIDplus
Phenyl methyl diketoneChemIDplus
BenzoylacetylChemIDplus
3-Phenyl-2,3-propanedioneNIST Chemistry WebBook
Methyl phenyl diketoneChemIDplus
UniProt Name  Source
1-phenyl-1,2-propanedioneUniProt
Manual XrefsDatabases
C17268KEGG COMPOUND
CPD-9949MetaCyc
HMDB0035243HMDB
Registry NumbersSources
Reaxys:878450Reaxys
CAS:579-07-7KEGG COMPOUND
CAS:579-07-7ChemIDplus
CAS:579-07-7NIST Chemistry WebBook
Citations