RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0224186
RefMet name	Mesitol
Systematic name	2,4,6-trimethylphenol
Synonyms	PubChem Synonyms
Exact mass	136.088815 (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	C9H12O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45592 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BPRYUXCVCCNUFE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Cresols
Distribution of Mesitol 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 Mesitol
External Links
Pubchem CID	10698
HMDB ID	HMDB0032544
Chemspider ID	10248
EPA CompTox	DTXCID002049
Spectral data for Mesitol standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)