RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136713
RefMet name	Menthyl acetate
Systematic name	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
Synonyms	PubChem Synonyms
Exact mass	198.161980 (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	C12H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49297 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
InChIKey	XHXUANMFYXWVNG-ADEWGFFLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Menthyl acetate 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 Menthyl acetate
External Links
Pubchem CID	220674
ChEBI ID	104
KEGG ID	C09870
HMDB ID	HMDB0041264
Chemspider ID	191402
MetaCyc ID	CPD-5761
EPA CompTox	DTXCID30210413
PhytoHub DB	PHUB000064
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)