1.0 2010-04-08 22:08:01 UTC 2020-02-24 19:10:53 UTC FDB008323 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone Minor odorous constituent of celery (Apium graveolens). 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone is found in wild celery and green vegetables. 3-Isovalidenephthalide C13H14O2 202.2491 202.099379692 (3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one (3Z)-3-(3-methylbutylidene)-2-benzofuran-1-one CC(C)C\C=C1/OC(=O)C2=CC=CC=C12 InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8- LLCYNDRFWDIIQS-WQLSENKSSA-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 3.97 ALOGPS logs -3.65 ALOGPS solubility 4.49e-02 g/l ALOGPS logp 3.31 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one ChemAxon average_mass 202.2491 ChemAxon mono_mass 202.099379692 ChemAxon smiles CC(C)C\C=C1/OC(=O)C2=CC=CC=C12 ChemAxon formula C13H14O2 ChemAxon inchi InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8- ChemAxon inchikey LLCYNDRFWDIIQS-WQLSENKSSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.82 ChemAxon polarizability 22.52 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4820 Specdb::MsIr 4821 Specdb::CMs 13805 Specdb::CMs 169219 Specdb::MsMs 99207 Specdb::MsMs 99208 Specdb::MsMs 99209 Specdb::MsMs 164316 Specdb::MsMs 164317 Specdb::MsMs 164318 Specdb::MsMs 2688674 Specdb::MsMs 2688675 Specdb::MsMs 2688676 Specdb::MsMs 2993426 Specdb::MsMs 2993427 Specdb::MsMs 2993428 HMDB31663 #<Reference:0x000055ce3325b6b8> Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Green vegetables Unknown generic Wild celery Type 1 specific Apium graveolens 4045