1.0 2010-04-08 22:08:13 UTC 2025-11-18 23:13:01 UTC FDB008727 3-(2-Methylpropylidene)-1(3H)-isobenzofuranone 3-(2-methylpropylidene)-1(3h)-isobenzofuranone is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-(2-methylpropylidene)-1(3h)-isobenzofuranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(2-methylpropylidene)-1(3h)-isobenzofuranone can be found in wild celery, which makes 3-(2-methylpropylidene)-1(3h)-isobenzofuranone a potential biomarker for the consumption of this food product. 3-Isobutylidenephthalide C12H12O2 188.2225 188.083729628 (3E)-3-(2-methylpropylidene)-1,3-dihydro-2-benzofuran-1-one (3E)-3-(2-methylpropylidene)-2-benzofuran-1-one 56014-69-8 CC(C)\C=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+ LYSNVWBBICAAMS-YRNVUSSQSA-N belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. Isobenzofuranones Organic compounds Organoheterocyclic compounds Isocoumarans Isobenzofuranones Aromatic heteropolycyclic compounds Benzenoids Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Enol ester Hydrocarbon derivative Isobenzofuranone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 2.98 ALOGPS logs -2.99 ALOGPS solubility 1.94e-01 g/l ALOGPS logp 2.87 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3E)-3-(2-methylpropylidene)-1,3-dihydro-2-benzofuran-1-one ChemAxon average_mass 188.2225 ChemAxon mono_mass 188.083729628 ChemAxon smiles CC(C)\C=C1\OC(=O)C2=CC=CC=C12 ChemAxon formula C12H12O2 ChemAxon inchi InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+ ChemAxon inchikey LYSNVWBBICAAMS-YRNVUSSQSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.22 ChemAxon polarizability 20.48 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10537 Specdb::CMs 154481 Specdb::MsIr 5024 Specdb::MsIr 5025 Specdb::MsMs 81924 Specdb::MsMs 81925 Specdb::MsMs 81926 Specdb::MsMs 143154 Specdb::MsMs 143155 Specdb::MsMs 143156 Specdb::MsMs 2802319 Specdb::MsMs 2802320 Specdb::MsMs 2802321 Specdb::MsMs 2880425 Specdb::MsMs 2880426 Specdb::MsMs 2880427 HMDB0032028 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Wild celery Type 1 specific Apium graveolens 4045