1.0 2010-04-08 22:10:44 UTC 2019-11-26 03:08:29 UTC FDB013483 (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone Present in celery, celeriac and fennel. (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone is found in green vegetables. C12H20O2 196.286 196.146329884 (3R,3aR,7aS)-3-butyl-octahydro-2-benzofuran-1-one (3R,3aR,7aS)-3-butyl-hexahydro-3H-2-benzofuran-1-one 189504-31-2 CCCCC1OC(=O)C2CCCCC12 InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3 TZRMFZSOOVBPPN-UHFFFAOYSA-N belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Isobenzofurans Organic compounds Organoheterocyclic compounds Isobenzofurans logp 3.31 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3R,3aR,7aS)-3-butyl-octahydro-2-benzofuran-1-one ChemAxon average_mass 196.286 ChemAxon mono_mass 196.146329884 ChemAxon smiles CCCCC1OC(=O)C2CCCCC12 ChemAxon formula C12H20O2 ChemAxon inchi InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3 ChemAxon inchikey TZRMFZSOOVBPPN-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 54.9 ChemAxon polarizability 22.87 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Green vegetables Unknown generic