Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87121
Common Name:	4-Hydroxy-3-methylacetophenone
Systematic Name:	1-(4-hydroxy-3-methyl-phenyl)ethanone
RefMet Name:	4-Hydroxy-3-methylacetophenone
Synonyms:	1-acetyl-4-hydroxy-3-methylbenzene [PubChem Synonyms]
Exact Mass:	150.0681 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H10O2
InChIKey:	LXBHHIZIQVZGFN-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
SMILES:	Cc1cc(ccc1O)C(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	70135
CHEBI ID:	166495
HMDB ID:	HMDB0059824
Chemspider ID:	63323
EPA CompTox DB:	DTXCID20158991

Calculated physicochemical properties:

No data available

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