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

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ChEBI Name 1-phenyl-1,2-propanedione
Definition An α-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C9H8O2
Net Charge 0
Average Mass 148.15860
Monoisotopic Mass 148.05243
InChI InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
SMILES CC(=O)C(=O)c1ccccc1
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 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 α-diketone (CHEBI:51869)
1-phenyl-1,2-propanedione (CHEBI:63552) is a aromatic ketone (CHEBI:76224)
Synonyms Sources
1-phenyl-1,2-dioxopropane ChEBI
1-phenyl-1,2-propanedione UniProt
1-Phenyl-1,2-propanedione KEGG COMPOUND
3-Phenyl-2,3-propanedione NIST Chemistry WebBook
Acetyl benzoyl ChemIDplus
Acetylbenzoyl ChemIDplus
Benzoyl methyl ketone ChemIDplus
Benzoylacetyl ChemIDplus
Methyl phenyl diketone ChemIDplus
Methyl phenyl glyoxal ChemIDplus
Methylphenylglyoxal NIST Chemistry WebBook
Phenyl methyl diketone ChemIDplus
Phenylmethyldiketone NIST Chemistry WebBook
Pyruvophenone KEGG COMPOUND
Manual Xrefs Databases
CPD-9949 MetaCyc
HMDB0035243 HMDB
View more database links
Registry Numbers Types Sources
579-07-7 CAS Registry Number NIST Chemistry WebBook
579-07-7 CAS Registry Number ChemIDplus
878450 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
11796169 PubMed citation SUBMITTER
Last Modified
28 July 2014