1.0 2010-04-08 22:06:02 UTC 2025-11-18 22:54:32 UTC FDB003978 Pinocarvyl acetate Pinocarvyl acetate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Pinocarvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pinocarvyl acetate can be found in wild celery, which makes pinocarvyl acetate a potential biomarker for the consumption of this food product. C12H18O2 194.274 194.13067982 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate CC(=O)OC1CC2CC(C1=C)C2(C)C InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3 UDBAGFUFASPUFS-UHFFFAOYSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bicyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Pinane monoterpenoid logp 3.13 ALOGPS logs -2.97 ALOGPS solubility 2.10e-01 g/l ALOGPS logp 2.07 ChemAxon pka_strongest_basic -7 ChemAxon iupac 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate ChemAxon average_mass 194.274 ChemAxon mono_mass 194.13067982 ChemAxon smiles CC(=O)OC1CC2CC(C1=C)C2(C)C ChemAxon formula C12H18O2 ChemAxon inchi InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3 ChemAxon inchikey UDBAGFUFASPUFS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 54.32 ChemAxon polarizability 22.01 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 71841 Specdb::MsMs 71842 Specdb::MsMs 71843 Specdb::MsMs 130599 Specdb::MsMs 130600 Specdb::MsMs 130601 Specdb::MsMs 3599732 Specdb::MsMs 3599733 Specdb::MsMs 3599734 Specdb::MsMs 3599735 Specdb::MsMs 3599736 Specdb::MsMs 3599737 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Wild celery Type 1 specific Apium graveolens 4045