1.0 2011-09-21 00:20:27 UTC 2015-10-09 22:31:52 UTC FDB022844 4-Ethylbenzoic acid 4-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 Benzoate 4-Ethyl Benzoic acid 4-Ethyl-benzoate 4-Ethylbenzoate 4-Ethylbenzoic acid p-Ethylbenzoate p-Ethylbenzoic acid C9H10O2 150.1745 150.068079564 4-ethylbenzoic acid 4-ethylbenzoic acid 619-64-7 CCC1=CC=C(C=C1)C(O)=O InChI=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 acids Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Solid logp 2.77 ALOGPS logs -2.31 ALOGPS solubility 7.32e-01 g/l ALOGPS logp 2.59 ChemAxon pka_strongest_acidic 4.25 ChemAxon iupac 4-ethylbenzoic acid ChemAxon average_mass 150.1745 ChemAxon mono_mass 150.068079564 ChemAxon smiles CCC1=CC=C(C=C1)C(O)=O ChemAxon formula C9H10O2 ChemAxon inchi InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) ChemAxon inchikey ZQVKTHRQIXSMGY-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 42.96 ChemAxon polarizability 16.13 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1852 Specdb::NmrTwoD 1792 Specdb::MsIr 1604 Specdb::MsIr 1605 Specdb::MsIr 1606 Specdb::CMs 5956 Specdb::CMs 38267 Specdb::CMs 132710 Specdb::CMs 140444 Specdb::MsMs 2002 Specdb::MsMs 2003 Specdb::MsMs 241315 Specdb::MsMs 241316 Specdb::MsMs 241317 Specdb::MsMs 243370 Specdb::MsMs 243371 Specdb::MsMs 243372 Specdb::MsMs 2308353 Specdb::MsMs 2308354 Specdb::MsMs 2308355 Specdb::MsMs 2653754 Specdb::MsMs 2653755 Specdb::MsMs 2653756 HMDB02097 #<Reference:0x000055ce335604a8> #<Reference:0x000055ce335602f0>