RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139692
RefMet name	Geranyl acetate
Systematic name	3,7-Dimethyl-2Z,6-octadienyl acetate
Synonyms	PubChem Synonyms
Sum Composition	FA 12:2	View other entries in RefMet with this sum composition
Exact mass	196.146330 (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	C12H20O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3839 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
InChIKey	HIGQPQRQIQDZMP-FLIBITNWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C\COC(=O)C)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Distribution of Geranyl 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 Geranyl acetate
External Links
Pubchem CID	1549025
LIPID MAPS	LMFA07010194
ChEBI ID	5331
KEGG ID	C09861
HMDB ID	HMDB0035157
Chemspider ID	1266018
EPA CompTox	DTXCID4028127
Spectral data for Geranyl acetate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)