1.02010-04-08 22:08:13 UTC2019-11-26 03:03:05 UTCFDB008740Isopropyl benzoatePresent in feijoa fruit (Feijoa sellowiana), apple, pear, cocoa and honey. Flavouring ingredient. Isopropyl benzoate is found in pomes, cocoa and cocoa products, and fruits.1-Methylethyl benzoateBenzoic acid isopropyl esterBenzoic acid, 1-methylethyl esterBenzoic acid, isopropyl esterFEMA 2932Isopropyl benzoateIsopropylester kyseliny benzooveC10H12O2164.2011164.083729628propan-2-yl benzoateO-isopropylbenzoic acid939-48-0CC(C)OC(=O)C1=CC=CC=C1InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3FEXQDZTYJVXMOS-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.Benzoic acid estersOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic homomonocyclic compoundsBenzoyl derivativesCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganooxygen compoundsAromatic homomonocyclic compoundBenzoate esterBenzoylCarboxylic acid derivativeCarboxylic acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp2.72logs-2.60solubility4.10e-01 g/llogp2.75pka_strongest_basic-6.9iupacpropan-2-yl benzoateaverage_mass164.2011mono_mass164.083729628smilesCC(C)OC(=O)C1=CC=CC=C1formulaC10H12O2inchiInChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3inchikeyFEXQDZTYJVXMOS-UHFFFAOYSA-Npolar_surface_area26.3refractivity47.25polarizability18.08rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr5037Specdb::MsIr5038Specdb::MsMs58095Specdb::MsMs58096Specdb::MsMs58097Specdb::MsMs113946Specdb::MsMs113947Specdb::MsMs113948Specdb::MsMs2291580Specdb::MsMs2291581Specdb::MsMs2291582Specdb::MsMs2644059Specdb::MsMs2644060Specdb::MsMs2644061Specdb::CMs19884Specdb::CMs26754Specdb::CMs26837Specdb::CMs26966Specdb::CMs27418Specdb::CMs28096Specdb::CMs28137Specdb::CMs29121Specdb::CMs29620Specdb::CMs100999Specdb::CMs101000Specdb::CMs101001Specdb::CMs101002Specdb::CMs101003Specdb::CMs101004Specdb::CMs101005Specdb::CMs101006Specdb::CMs172511HMDB32038#<Reference:0x0000555675c210c0>Cocoa and cocoa productsUnknowngenericCocoa beanType 1specificTheobroma cacao3641FruitsUnknowngenericPomesUnknowngenericbalsamicfloralfruitfruitysweet