1.0 2010-04-08 22:06:00 UTC 2025-11-18 22:54:22 UTC FDB003923 Cnidilide Cnidilide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Cnidilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidilide can be found in wild celery, which makes cnidilide a potential biomarker for the consumption of this food product. 3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone C12H18O2 194.2701 194.13067982 (3S,3aS,7aR)-3-butyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-one (3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one 3674-03-1 CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 UXDIXFDKSPCUIX-AXFHLTTASA-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 Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Isobenzofuran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran organic molecular entity logp 3.37 ALOGPS logs -3.47 ALOGPS solubility 6.51e-02 g/l ALOGPS logp 2.95 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3S,3aS,7aR)-3-butyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-one ChemAxon average_mass 194.2701 ChemAxon mono_mass 194.13067982 ChemAxon smiles CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12 ChemAxon formula C12H18O2 ChemAxon inchi InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 ChemAxon inchikey UXDIXFDKSPCUIX-AXFHLTTASA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.02 ChemAxon polarizability 22.32 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70602 Specdb::MsMs 70603 Specdb::MsMs 70604 Specdb::MsMs 129132 Specdb::MsMs 129133 Specdb::MsMs 129134 Specdb::MsMs 3599627 Specdb::MsMs 3599628 Specdb::MsMs 3599629 Specdb::MsMs 3599630 Specdb::MsMs 3599631 Specdb::MsMs 3599632 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Wild celery Type 1 specific Apium graveolens 4045 Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-spasmodic 619 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Emmenagogue 900 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.