Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5439
Common Name:	Methyl isobutyl ketone
Systematic Name:	4-Methylpentan-2-one
RefMet Name:	Methyl isobutyl ketone
Synonyms:	[PubChem Synonyms]
Exact Mass:	100.0888 (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:	C6H12O
InChIKey:	NTIZESTWPVYFNL-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7909
LIPID MAPS ID:	LMFA12000033
CHEBI ID:	82344
HMDB ID:	HMDB0002939
KEGG ID:	C19263
Chemspider ID:	7621
Plant Metabolite Hub(Pmhub):	MS000016160

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