1.0 2010-04-08 22:07:40 UTC 2025-11-18 23:05:03 UTC FDB007558 Elemol acetate Elemol acetate, also known as elemol acetic acid, is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Elemol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemol acetate can be found in common grape, which makes elemol acetate a potential biomarker for the consumption of this food product. Elemol acetate Elemyl acetate C17H28O2 264.403 264.20893014 [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 WVBWGEUOGUDKGD-UHFFFAOYSA-N belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Monocyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound logp 4.86 ALOGPS logs -5.37 ALOGPS solubility 1.13e-03 g/l ALOGPS logp 4.02 ChemAxon pka_strongest_basic -7 ChemAxon iupac [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate ChemAxon average_mass 264.403 ChemAxon mono_mass 264.20893014 ChemAxon smiles CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C ChemAxon formula C17H28O2 ChemAxon inchi InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 ChemAxon inchikey WVBWGEUOGUDKGD-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 79.33 ChemAxon polarizability 31.46 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107220 Specdb::MsMs 107221 Specdb::MsMs 107222 Specdb::MsMs 174141 Specdb::MsMs 174142 Specdb::MsMs 174143 Specdb::MsMs 3604142 Specdb::MsMs 3604143 Specdb::MsMs 3604144 Specdb::MsMs 3604145 Specdb::MsMs 3604146 Specdb::MsMs 3604147 Common grape Type 1 specific Vitis vinifera 29760 13.02 13.02 13.02 mg/100 g