Metabolomics Structure Database

 
MW REGNO: 58057
Common Name:Phenylacetone
Systematic Name:1-phenylpropan-2-one
RefMet Name:Phenylacetone
Synonyms:1-Phenyl-2-propanone; 3-Phenyl-2-propanone; Benzyl methyl ketone; Methyl benzyl ketone; Phenyl-2-propanone; Phenylacetone; Phenylmethyl methyl ketone; phenylacetone [PubChem Synonyms]
Exact Mass:
134.0732 (neutral)    Calculate m/z:
Formula:C9H10O
InChIKey:QCCDLTOVEPVEJK-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Phenylpropanes [C0002811]
ClassyFire direct parent:Phenylpropanes [C0002811]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)Cc1ccccc1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7678
CHEBI ID:52052
KEGG ID:C15512
MetaCyc ID:CPD-7233
Natural Products Atlas ID:NP018784
NP-MRD ID(NMR):NP0006780
Plant Metabolite Hub(Pmhub):MS000003965

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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