1.02010-04-08 22:04:29 UTC2019-11-26 02:54:35 UTCFDB000243Caffeic acid ethyl esterCaffeic acid ethyl ester, also known as (E)-ethyl 3,4-dihydroxycinnamate or (E)-ethyl caffeate, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Caffeic acid ethyl ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Caffeic acid ethyl ester can be found in eggplant and vinegar, which makes caffeic acid ethyl ester a potential biomarker for the consumption of these food products. Ethyl caffeate is an ester of an hydroxycinnamic acid, a naturally occurring organic compound .(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester3,4-Dihydroxycinnamic acid, ethyl esterCaffeic acid phenethyl esterEthyl 3,4-dihydroxycinnamateEthyl caffeatePhenethyl caffeateC11H12O4208.2106208.073558872ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateethyl cinnamate,3,4-dihydroxy102-37-4CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+WDKYDMULARNCIS-GQCTYLIASA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.Coumaric acids and derivativesOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsCarbonyl compoundsCatecholsCinnamic acid estersEnoate estersFatty acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesStyrenes1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAlpha,beta-unsaturated carboxylic esterAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCoumaric acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolStyrenehydroxycinnamic acidlogp2.60logs-2.41solubility8.10e-01 g/llogp2.26pka_strongest_acidic9.21pka_strongest_basic-6.3iupacethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateaverage_mass208.2106mono_mass208.073558872smilesCCOC(=O)\C=C\C1=CC(O)=C(O)C=C1formulaC11H12O4inchiInChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+inchikeyWDKYDMULARNCIS-GQCTYLIASA-Npolar_surface_area66.76refractivity56.54polarizability21.58rotatable_bond_count4acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::CMs5735Specdb::MsMs94455Specdb::MsMs94456Specdb::MsMs94457Specdb::MsMs158487Specdb::MsMs158488Specdb::MsMs158489Specdb::MsMs3596887Specdb::MsMs3596888Specdb::MsMs3596889Specdb::MsMs3596890Specdb::MsMs3596891Specdb::MsMs3596892EggplantType 1specificSolanum melongena4111VinegarType 2specific0.0265430.0265434780.026543478mg/100 g