1.0 2010-04-08 22:10:24 UTC 2019-11-26 03:07:45 UTC FDB012857 Neocnidilide Constituent of celery oil. Neocnidilide is found in many foods, some of which are dill, coriander, wild celery, and green vegetables. 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI Sedanolide C12H18O2 194.2701 194.13067982 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one 4567-33-3 CCCCC1OC(=O)C2=CCCCC12 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 UPJFTVFLSIQQAV-UHFFFAOYSA-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 logp 3.28 ALOGPS logs -2.82 ALOGPS solubility 2.92e-01 g/l ALOGPS melting_point Mp 34.5-35° (24-27°) logp 3.39 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one ChemAxon average_mass 194.2701 ChemAxon mono_mass 194.13067982 ChemAxon smiles CCCCC1OC(=O)C2=CCCCC12 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 ChemAxon inchikey UPJFTVFLSIQQAV-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 55.77 ChemAxon polarizability 22.52 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18425 Specdb::CMs 150825 Specdb::MsMs 97320 Specdb::MsMs 97321 Specdb::MsMs 97322 Specdb::MsMs 162015 Specdb::MsMs 162016 Specdb::MsMs 162017 Specdb::MsMs 2273064 Specdb::MsMs 2273065 Specdb::MsMs 2273066 Specdb::MsMs 3068832 Specdb::MsMs 3068833 Specdb::MsMs 3068834 HMDB34450 #<Reference:0x0000561273493ca8> Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Coriander Type 1 specific Coriandrum sativum 4047 Dill Type 1 specific Anethum graveolens 40922 Green vegetables Unknown generic Wild celery Type 1 specific Apium graveolens 4045 16.5 16.5 16.5 mg/100 g herbal anti prostaglandin 550 A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms. flavor 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.