1.0 2010-04-08 22:08:13 UTC 2020-02-24 19:10:56 UTC FDB008726 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone Odorous constituent of celery. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found in wild celery and green vegetables. 3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranone 3-Isobutylidene-3a,4-dihydrophthalide 6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactone C12H14O2 190.2384 190.099379692 (3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one (3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one 66983-88-8 CC(C)\C=C1\OC(=O)C2=CC=CCC12 InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+ IVZVUDRUEPCTTL-YRNVUSSQSA-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 Carbonyl compounds Enoate esters Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Enol ester Hydrocarbon derivative Isobenzofuran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran logp 3.50 ALOGPS logs -2.82 ALOGPS solubility 2.89e-01 g/l ALOGPS logp 2.54 ChemAxon pka_strongest_acidic 13.49 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one ChemAxon average_mass 190.2384 ChemAxon mono_mass 190.099379692 ChemAxon smiles CC(C)\C=C1\OC(=O)C2=CC=CCC12 ChemAxon formula C12H14O2 ChemAxon inchi InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+ ChemAxon inchikey IVZVUDRUEPCTTL-YRNVUSSQSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 58.33 ChemAxon polarizability 20.95 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21854 Specdb::CMs 145889 Specdb::MsIr 5022 Specdb::MsIr 5023 Specdb::MsMs 105408 Specdb::MsMs 105409 Specdb::MsMs 105410 Specdb::MsMs 171897 Specdb::MsMs 171898 Specdb::MsMs 171899 Specdb::MsMs 2709461 Specdb::MsMs 2709462 Specdb::MsMs 2709463 Specdb::MsMs 2995850 Specdb::MsMs 2995851 Specdb::MsMs 2995852 HMDB32027 #<Reference:0x000055ce31f50640> Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Green vegetables Unknown generic Wild celery Type 1 specific Apium graveolens 4045 81.65 81.65 81.65 mg/100 g