1.02010-04-08 22:06:03 UTC2020-02-24 19:10:56 UTCFDB004006(Z)-Butylidenephthalide(z)-3-butylidene-1(3h)-isobenzofuranone, also known as (Z)-3-butylidenephthalide, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (z)-3-butylidene-1(3h)-isobenzofuranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3-butylidene-1(3h)-isobenzofuranone can be found in herbs and spices and lovage, which makes (z)-3-butylidene-1(3h)-isobenzofuranone a potential biomarker for the consumption of these food products. C12H12O2188.2225188.083729628(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-oneZ-butylidenephthalide551-08-6CCC\C=C1\OC(=O)C2=CC=CC=C12InChI=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.IsobenzofuranonesOrganic compoundsOrganoheterocyclic compoundsIsocoumaransIsobenzofuranonesAromatic heteropolycyclic compoundsBenzenoidsEnol estersHydrocarbon derivativesLactonesMonocarboxylic acids and derivativesOrganic oxidesOrganooxygen compoundsOxacyclic compoundsAromatic heteropolycyclic compoundBenzenoidCarboxylic acid derivativeCarboxylic acid esterEnol esterHydrocarbon derivativeIsobenzofuranoneLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycle2-benzofuransgamma-lactonelogp3.02pka_strongest_basic-7.1iupac(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-oneaverage_mass188.2225mono_mass188.083729628smilesCCC\C=C1\OC(=O)C2=CC=CC=C12formulaC12H12O2inchiInChI=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+inchikeyWMBOCUXXNSOQHM-DHZHZOJOSA-Npolar_surface_area26.3refractivity56.28polarizability20.96rotatable_bond_count2acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs75900Specdb::MsMs75901Specdb::MsMs75902Specdb::MsMs135621Specdb::MsMs135622Specdb::MsMs135623Specdb::MsMs3599651Specdb::MsMs3599652Specdb::MsMs3599653Specdb::MsMs3599654Specdb::MsMs3599655Specdb::MsMs3599656Celery stalksType 1specificApium graveolens var. dulce117781Wild celeryType 1specificApium graveolens4045