1.0 2010-04-08 22:08:14 UTC 2025-11-18 23:13:30 UTC FDB008768 3-Butylidene-1(3H)-isobenzofuranone Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidene-phthalide 3-Butylidenephthalide, (E)- 3-Butylidenephthalide, 8CI FEMA 3333 Ligusticum lactone C12H12O2 188.2225 188.083729628 (3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one butylidenephthalide 551-08-6 CCC\C=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+ WMBOCUXXNSOQHM-DHZHZOJOSA-N belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. Isobenzofuranones Organic compounds Organoheterocyclic compounds Isocoumarans Isobenzofuranones Aromatic heteropolycyclic compounds Benzenoids Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Enol ester Hydrocarbon derivative Isobenzofuranone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.38 ALOGPS logs -3.11 ALOGPS solubility 1.45e-01 g/l ALOGPS logp 3.02 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one ChemAxon average_mass 188.2225 ChemAxon mono_mass 188.083729628 ChemAxon smiles CCC\C=C1\OC(=O)C2=CC=CC=C12 ChemAxon formula C12H12O2 ChemAxon inchi InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+ ChemAxon inchikey WMBOCUXXNSOQHM-DHZHZOJOSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.28 ChemAxon polarizability 20.37 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5068 Specdb::MsIr 5069 Specdb::MsMs 73770 Specdb::MsMs 73771 Specdb::MsMs 73772 Specdb::MsMs 133008 Specdb::MsMs 133009 Specdb::MsMs 133010 Specdb::MsMs 2825623 Specdb::MsMs 2825624 Specdb::MsMs 2825625 Specdb::MsMs 2856477 Specdb::MsMs 2856478 Specdb::MsMs 2856479 Specdb::CMs 24200 Specdb::CMs 168465 HMDB0032061 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Lovage Type 1 specific Levisticum officinale 48042 84.4 84.4 84.4 mg/100 g Wild celery Type 1 specific Apium graveolens 4045 celery herbal lovage Acaricide 16 A substance used to destroy pests of the subclass Acari (mites and ticks). Anti anginal 114 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Anti platelet 533 Anti-arrhythmic 129 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. Anti-constrictive 203 Any substance introduced into a living organism with therapeutic or diagnostic purpose. 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. Arteriodilator 708 Cyclooxygenase inhibitor 849 A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes. Emmenagogue 900