1.0 2010-04-08 22:05:59 UTC 2025-11-18 22:54:10 UTC FDB003860 Neocnidolide Neocnidolide, also known as neocnidilide, cis-(-)-isomer or sedanolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Neocnidolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Neocnidolide can be found in dill, which makes neocnidolide a potential biomarker for the consumption of this food product. C12H18O2 194.274 194.13067982 (3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one 4567-33-3 [H][C@@]1(CCCC)OC(=O)C2=CCCC[C@@]12[H] InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 UPJFTVFLSIQQAV-KOLCDFICSA-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 Gamma butyrolactones Hydrocarbon derivatives 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 Gamma butyrolactone Hydrocarbon derivative Isobenzofuran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran gamma-lactone logp 3.28 ALOGPS logs -2.82 ALOGPS solubility 2.92e-01 g/l ALOGPS logp 3.39 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one ChemAxon average_mass 194.274 ChemAxon mono_mass 194.13067982 ChemAxon smiles [H][C@@]1(CCCC)OC(=O)C2=CCCC[C@@]12[H] ChemAxon formula C12H18O2 ChemAxon inchi InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 ChemAxon inchikey UPJFTVFLSIQQAV-KOLCDFICSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 55.77 ChemAxon polarizability 22.7 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 44823 Specdb::MsMs 44824 Specdb::MsMs 44825 Specdb::MsMs 173757 Specdb::MsMs 173758 Specdb::MsMs 173759 Specdb::MsMs 3599537 Specdb::MsMs 3599538 Specdb::MsMs 3599539 Specdb::MsMs 3599540 Specdb::MsMs 3599541 Specdb::MsMs 3599542 Dill Type 1 specific Anethum graveolens 40922 Fungicide 940 A substance used to destroy fungal pests. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.