1.02010-04-08 22:04:30 UTC2020-02-24 19:11:08 UTCFDB000258p-Coumaric acid ethyl esterEthyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. Ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate can be found in vinegar, which makes ethyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate a potential biomarker for the consumption of this food product. C11H12O3192.2112192.07864425ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoateethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCCInChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ZOQCEVXVQCPESC-VMPITWQZSA-N belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.Coumaric acid estersOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsCarbonyl compoundsCinnamic acid estersCoumaric acids and derivativesEnoate estersFatty acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesStyrenes1-hydroxy-2-unsubstituted benzenoidAlpha,beta-unsaturated carboxylic esterAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCinnamic acid esterCoumaric acid esterCoumaric acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolStyrenelogp3.07logs-2.25solubility1.08e+00 g/llogp2.57pka_strongest_acidic9.4pka_strongest_basic-6iupacethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoateaverage_mass192.2112mono_mass192.07864425smiles[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCCformulaC11H12O3inchiInChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+inchikeyZOQCEVXVQCPESC-VMPITWQZSA-Npolar_surface_area46.53refractivity54.56polarizability20.69rotatable_bond_count4acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsIr11129Specdb::MsIr11130Specdb::MsIr11131Specdb::CMs5940Specdb::CMs54354Specdb::CMs151613Specdb::MsMs48897Specdb::MsMs48898Specdb::MsMs48899Specdb::MsMs146313Specdb::MsMs146314Specdb::MsMs146315Specdb::MsMs2286079Specdb::MsMs2286080Specdb::MsMs2286081Specdb::MsMs3083523Specdb::MsMs3083524Specdb::MsMs3083525VinegarType 2specific0.0323040.0323043490.032304349mg/100 g