1.0 2016-09-30 22:32:29 UTC 2020-05-11 20:33:56 UTC BMDB0000543 BMDB00543 Benzenebutanoic acid 4-PHENYL-butanoIC ACID 4-Phenyl-N-butyric acid Benzenebutyric acid gamma-Phenyl-N-butyric acid gamma-Phenylbutyric acid Omega-phenylbutanoic acid Omega-phenylbutyric acid PBA 4-PHENYL-butanoate 4-Phenyl-N-butyrate Benzenebutyrate g-Phenyl-N-butyrate g-Phenyl-N-butyric acid gamma-Phenyl-N-butyrate Γ-phenyl-N-butyrate Γ-phenyl-N-butyric acid g-Phenylbutyrate g-Phenylbutyric acid gamma-Phenylbutyrate Γ-phenylbutyrate Γ-phenylbutyric acid Omega-phenylbutanoate Omega-phenylbutyrate Benzenebutanoate 4-Phenyl-butyrate 4-Phenyl-butyric acid 4-Phenylbutanoate 4-Phenylbutanoic acid 4-Phenylbutyrate 4-Phenylbutyric acid g-Phenyl-butyrate g-Phenyl-butyric acid g-Phenylbutanoate g-Phenylbutanoic acid gamma-Phenyl-butyrate gamma-Phenyl-butyric acid gamma-Phenylbutanoate gamma-Phenylbutanoic acid W-Phenylbutanoate W-Phenylbutanoic acid 4-Phenylbutyric acid, calcium salt Buphenyl Sodium 4-phenylbutyrate Ammonaps Sodium 4-phenylbutanoate 4-Phenylbutyric acid, sodium salt Sodium phenylbutyrate Phenylbutyrate C10H12O2 164.2011 164.083729628 4-phenylbutanoic acid 4-phenylbutyric acid 1821-12-1 OC(=O)CCCC1=CC=CC=C1 InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Aromatic homomonocyclic compounds monocarboxylic acid Solid melting_point 47 - 49 °C water_solubility 18 mg/mL logp 2.42 HANSCH,C ET AL. (1995) logp 2.29 ALOGPS logs -2.51 ALOGPS logp 2.5 ChemAxon pka_strongest_acidic 4.81 ChemAxon iupac 4-phenylbutanoic acid ChemAxon average_mass 164.2011 ChemAxon mono_mass 164.083729628 ChemAxon smiles OC(=O)CCCC1=CC=CC=C1 ChemAxon formula C10H12O2 ChemAxon inchi InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) ChemAxon inchikey OBKXEAXTFZPCHS-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 46.57 ChemAxon polarizability 17.99 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1356 Specdb::NmrOneD 1412 Specdb::MsIr 620 Specdb::MsIr 621 Specdb::MsIr 622 Specdb::CMs 9145 Specdb::CMs 29680 Specdb::CMs 37610 Specdb::CMs 99579 Specdb::CMs 165524 Specdb::CMs 1065598 Specdb::MsMs 761 Specdb::MsMs 762 Specdb::MsMs 763 Specdb::MsMs 264018 Specdb::MsMs 264019 Specdb::MsMs 264020 Specdb::MsMs 283947 Specdb::MsMs 283948 Specdb::MsMs 283949 Specdb::MsMs 2256306 Specdb::MsMs 2258290 Specdb::MsMs 2258341 Specdb::MsMs 2450809 Specdb::MsMs 2450810 Specdb::MsMs 2450811 Specdb::MsMs 2488686 Specdb::MsMs 2488687 Specdb::MsMs 2488688 Pancreas Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022106 DB06819 4611 41500 4775 CPD-14367 5528 Galat, Alexander. The reaction of phenylpyruvic acid and related compounds with ammonia. Journal of the American Chemical Society (1950), 72 4436-9.