RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0149895
RefMet name	Methyl isobutyl ketone
Systematic name	4-Methylpentan-2-one
Synonyms	PubChem Synonyms
Exact mass	100.088815 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H12O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5439 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKey	NTIZESTWPVYFNL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Hydrocarbons
Sub Class	Oxygenated hydrocarbons
Distribution of Methyl isobutyl ketone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Methyl isobutyl ketone
External Links
Pubchem CID	7909
LIPID MAPS	LMFA12000033
ChEBI ID	82344
KEGG ID	C19263
HMDB ID	HMDB0002939
Chemspider ID	7621
EPA CompTox	DTXCID701889
Spectral data for Methyl isobutyl ketone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)