1.0 2010-04-08 22:06:01 UTC 2025-11-18 22:54:24 UTC FDB003934 (E)-Butylidene phthalide (e)-butylidene phthalide, also known as 3-butylidene-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 (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product. C12H12O2 188.226 188.083729626 (3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one Z-butylidenephthalide 551-08-6 [H]\C(CCC)=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- WMBOCUXXNSOQHM-FLIBITNWSA-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 2-benzofurans gamma-lactone logp 3.02 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one ChemAxon average_mass 188.226 ChemAxon mono_mass 188.083729626 ChemAxon smiles [H]\C(CCC)=C1\OC(=O)C2=CC=CC=C12 ChemAxon formula C12H12O2 ChemAxon inchi InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- ChemAxon inchikey WMBOCUXXNSOQHM-FLIBITNWSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.28 ChemAxon polarizability 20.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 75900 Specdb::MsMs 75901 Specdb::MsMs 75902 Specdb::MsMs 135621 Specdb::MsMs 135622 Specdb::MsMs 135623 Specdb::MsMs 3599651 Specdb::MsMs 3599652 Specdb::MsMs 3599653 Specdb::MsMs 3599654 Specdb::MsMs 3599655 Specdb::MsMs 3599656 Wild celery Type 1 specific Apium graveolens 4045