1.0 2010-04-08 22:06:02 UTC 2025-11-18 22:54:33 UTC FDB003987 Sedanonic anhydride Sedanonic anhydride is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Sedanonic anhydride is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sedanonic anhydride can be found in wild celery, which makes sedanonic anhydride a potential biomarker for the consumption of this food product. C12H16O2 192.2542 192.115029756 (3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one (3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one CCC\C=C1\OC(=O)C2=C1CCCC2 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+ YHOZXUUDDDOBKS-DHZHZOJOSA-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 Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Enoate esters Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Enol ester Hydrocarbon derivative Isobenzofuran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.91 ALOGPS logs -2.41 ALOGPS solubility 7.46e-01 g/l ALOGPS logp 3.1 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CCC\C=C1\OC(=O)C2=C1CCCC2 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+ ChemAxon inchikey YHOZXUUDDDOBKS-DHZHZOJOSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.92 ChemAxon polarizability 21.84 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69327 Specdb::MsMs 69328 Specdb::MsMs 69329 Specdb::MsMs 127584 Specdb::MsMs 127585 Specdb::MsMs 127586 Specdb::MsMs 3599738 Specdb::MsMs 3599739 Specdb::MsMs 3599740 Specdb::MsMs 3599741 Specdb::MsMs 3599742 Specdb::MsMs 3599743 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Wild celery Type 1 specific Apium graveolens 4045 816.0 816.0 816.0 mg/100 g