1.0 2010-04-08 22:05:58 UTC 2025-11-18 22:54:08 UTC FDB003844 cis-Ligustilide Cis-ligustilide is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Cis-ligustilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-ligustilide can be found in dill, lovage, parsley, and wild celery, which makes cis-ligustilide a potential biomarker for the consumption of these food products. Z-Ligustilide C12H16O2 192.2542 192.115029756 2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one 2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one 81944-09-4 CCC1(C)C2OC(=O)C3C=CCCC123 InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3 WHNUXUAEXHHXPK-UHFFFAOYSA-N belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Delta valerolactones Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Tetrahydrofurans Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Gamma butyrolactone Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Tetrahydrofuran logp 3.09 ALOGPS logs -2.95 ALOGPS solubility 2.15e-01 g/l ALOGPS logp 2.27 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CCC1(C)C2OC(=O)C3C=CCCC123 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3 ChemAxon inchikey WHNUXUAEXHHXPK-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 53.68 ChemAxon polarizability 21.07 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66150 Specdb::MsMs 66151 Specdb::MsMs 66152 Specdb::MsMs 123642 Specdb::MsMs 123643 Specdb::MsMs 123644 Specdb::MsMs 3599498 Specdb::MsMs 3599499 Specdb::MsMs 3599500 Specdb::MsMs 3599501 Specdb::MsMs 3599502 Specdb::MsMs 3599503 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Dill Type 1 specific Anethum graveolens 40922 Lovage Type 1 specific Levisticum officinale 48042 Parsley Type 1 specific Petroselinum crispum 4043 Wild celery Type 1 specific Apium graveolens 4045 0.3 0.3 0.3 mg/100 g Anti-asthmatic 134 A drug used to treat asthma. Anti-spasmodic 619 Any substance introduced into a living organism with therapeutic or diagnostic purpose.