1.0 2016-09-30 22:49:04 UTC 2020-04-22 15:09:09 UTC BMDB0001955 BMDB01955 3-Phenylbutyric acid 3-Phenylbutyrate 3-Phenylbutiric acid 3-Phenylbutirate (RS)-3-Phenylbutanoate (RS)-3-Phenylbutanoic acid 3-Phenylbutanoate 3-Phenylbutanoic acid b-Methylbenzenepropanoate b-Methylbenzenepropanoic acid b-Methylhydrocinnamate b-Methylhydrocinnamic acid b-Phenyl-N-butyrate b-Phenyl-N-butyric acid b-Phenylbutyrate b-Phenylbutyric acid beta-Methylbenzenepropanoate beta-Methylbenzenepropanoic acid beta-Methylhydrocinnamate beta-Methylhydrocinnamic acid beta-Phenyl-N-butyrate beta-Phenyl-N-butyric acid beta-Phenylbutyrate beta-Phenylbutyric acid 3-PB 3-Phenylbutyric acid C10H12O2 164.2011 164.083729628 3-phenylbutanoic acid β-phenylbutyric acid 4593-90-2 CC(CC(O)=O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) ZZEWMYILWXCRHZ-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 3-phenylpropanoic-acid Aromatic homomonocyclic compound Benzenoid 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 Solid melting_point 39 - 37 °C logp 2.18 HANSCH,C ET AL. (1995) logp 2.47 ALOGPS logs -2.48 ALOGPS logp 2.34 ChemAxon pka_strongest_acidic 4.79 ChemAxon iupac 3-phenylbutanoic acid ChemAxon average_mass 164.2011 ChemAxon mono_mass 164.083729628 ChemAxon smiles CC(CC(O)=O)C1=CC=CC=C1 ChemAxon formula C10H12O2 ChemAxon inchi InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) ChemAxon inchikey ZZEWMYILWXCRHZ-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 46.52 ChemAxon polarizability 17.48 ChemAxon rotatable_bond_count 3 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 1763 Specdb::CMs 24060 Specdb::CMs 29681 Specdb::CMs 38199 Specdb::CMs 99733 Specdb::CMs 135129 Specdb::CMs 142863 Specdb::MsIr 1486 Specdb::MsIr 1487 Specdb::MsIr 1488 Specdb::NmrOneD 1823 Specdb::MsMs 1908 Specdb::MsMs 1909 Specdb::MsMs 1910 Specdb::MsMs 319312 Specdb::MsMs 319313 Specdb::MsMs 319314 Specdb::MsMs 366382 Specdb::MsMs 366383 Specdb::MsMs 366384 Specdb::MsMs 2730259 Specdb::MsMs 2730260 Specdb::MsMs 2730261 Specdb::MsMs 2976032 Specdb::MsMs 2976033 Specdb::MsMs 2976034 20724 FDB022762 19513 Sodium phenylbutyrate 6399