1.0 2010-04-08 22:06:54 UTC 2025-11-18 23:00:29 UTC FDB005927 Ligusticide Ligusticide, also known as ligustilide, (E)-isomer or (Z)-ligustilide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Ligusticide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ligusticide can be found in lovage, which makes ligusticide a potential biomarker for the consumption of this food product. C12H14O2 190.242 190.099379691 (3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one 4431-01-0 [H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-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 butenolide logp 3.48 ALOGPS logs -2.58 ALOGPS solubility 5.02e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one ChemAxon average_mass 190.242 ChemAxon mono_mass 190.099379691 ChemAxon smiles [H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2 ChemAxon formula C12H14O2 ChemAxon inchi InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- ChemAxon inchikey IQVQXVFMNOFTMU-FLIBITNWSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 58.04 ChemAxon polarizability 21.44 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93222 Specdb::MsMs 93223 Specdb::MsMs 93224 Specdb::MsMs 156957 Specdb::MsMs 156958 Specdb::MsMs 156959 Specdb::MsMs 3602318 Specdb::MsMs 3602319 Specdb::MsMs 3602320 Specdb::MsMs 3602321 Specdb::MsMs 3602322 Specdb::MsMs 3602323 Lovage Type 1 specific Levisticum officinale 48042 118.25 118.25 118.25 mg/100 g