1.02011-09-21 00:20:27 UTC2015-10-09 22:31:52 UTCFDB0228444-Ethylbenzoic acid4-Ethylbenzoic acid is a man-made organic chemical relatively resistant to physical, chemical, or biological degradation, and constitutes an environmental burden. (PMID 3468623)
It is also one of the compounds derived from tobacco and tobacco smoke. (PMID 7466833) [HMDB]4-Ethyl Benzoate4-Ethyl Benzoic acid4-Ethyl-benzoate4-Ethylbenzoate4-Ethylbenzoic acidp-Ethylbenzoatep-Ethylbenzoic acidC9H10O2150.1745150.0680795644-ethylbenzoic acid4-ethylbenzoic acid619-64-7CCC1=CC=C(C=C1)C(O)=OInChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)ZQVKTHRQIXSMGY-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.Benzoic acidsOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic homomonocyclic compoundsBenzoyl derivativesCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganooxygen compoundsAromatic homomonocyclic compoundBenzoic acidBenzoylCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundSolidlogp2.77logs-2.31solubility7.32e-01 g/llogp2.59pka_strongest_acidic4.25iupac4-ethylbenzoic acidaverage_mass150.1745mono_mass150.068079564smilesCCC1=CC=C(C=C1)C(O)=OformulaC9H10O2inchiInChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)inchikeyZQVKTHRQIXSMGY-UHFFFAOYSA-Npolar_surface_area37.3refractivity42.96polarizability16.13rotatable_bond_count2acceptor_count2donor_count1physiological_charge-1formal_charge0Specdb::NmrTwoD1792Specdb::MsIr1604Specdb::MsIr1605Specdb::MsIr1606Specdb::NmrOneD1852Specdb::CMs5956Specdb::CMs38267Specdb::CMs132710Specdb::CMs140444Specdb::MsMs2002Specdb::MsMs2003Specdb::MsMs241315Specdb::MsMs241316Specdb::MsMs241317Specdb::MsMs243370Specdb::MsMs243371Specdb::MsMs243372Specdb::MsMs2308353Specdb::MsMs2308354Specdb::MsMs2308355Specdb::MsMs2653754Specdb::MsMs2653755Specdb::MsMs2653756HMDB02097#<Reference:0x00005556751a05d8>#<Reference:0x00005556751a03a8>