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

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ChEBI Name	1-phenyl-1,2-propanedione

ChEBI ID	CHEBI:63552

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

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

InChIKey

BVQVLAIMHVDZEL-UHFFFAOYSA-N

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.

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)

IUPAC Name

1-phenylpropane-1,2-dione

Citation	Type	Source
11796169	PubMed citation	SUBMITTER

Last Modified

28 July 2014