1.0 2011-09-21 00:05:46 UTC 2015-10-09 22:29:45 UTC FDB021954 2-Phenylbutyric acid 2-Phenylbutyric acid is used as an anticholesteremic. [HMDB] (RS)-2-Phenylbutanoate (RS)-2-Phenylbutanoic acid 2-Phenylbutanoate 2-Phenylbutanoic acid 2-Phenylbutyrate 2-Phenylbutyric acid a-Ethyl-a-toluate a-Ethyl-a-toluic acid a-Ethylbenzeneacetate a-Ethylbenzeneacetic acid a-Ethylphenylacetate a-Ethylphenylacetic acid a-Phenylbutyrate a-Phenylbutyric acid alpha-Ethyl-alpha-toluate alpha-Ethyl-alpha-toluic acid alpha-Ethylbenzeneacetate alpha-Ethylbenzeneacetic acid alpha-Ethylphenylacetate alpha-Ethylphenylacetic acid alpha-Phenylbutyrate alpha-Phenylbutyric acid C10H12O2 164.2011 164.083729628 2-phenylbutanoic acid α-phenylbutyric acid 90-27-7 CCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Phenylpropanes Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Aromatic homomonocyclic compounds 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 Organic oxide Organic oxygen compound Organooxygen compound Phenylpropane benzenes monocarboxylic acid Solid logp 2.53 ALOGPS logs -2.07 ALOGPS solubility 1.39e+00 g/l ALOGPS logp 2.6 ChemAxon pka_strongest_acidic 4.66 ChemAxon iupac 2-phenylbutanoic acid ChemAxon average_mass 164.2011 ChemAxon mono_mass 164.083729628 ChemAxon smiles CCC(C(O)=O)C1=CC=CC=C1 ChemAxon formula C10H12O2 ChemAxon inchi InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) ChemAxon inchikey OFJWFSNDPCAWDK-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 46.54 ChemAxon polarizability 17.47 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1275 Specdb::CMs 16096 Specdb::CMs 28081 Specdb::CMs 28125 Specdb::CMs 29682 Specdb::CMs 37435 Specdb::CMs 99562 Specdb::CMs 99563 Specdb::CMs 99564 Specdb::CMs 171389 Specdb::CMs 1058570 Specdb::NmrOneD 1332 Specdb::MsIr 418 Specdb::MsIr 419 Specdb::MsIr 420 Specdb::MsMs 540 Specdb::MsMs 541 Specdb::MsMs 542 Specdb::MsMs 4021 Specdb::MsMs 4022 Specdb::MsMs 301699 Specdb::MsMs 301700 Specdb::MsMs 301701 Specdb::MsMs 344251 Specdb::MsMs 344252 Specdb::MsMs 344253 Specdb::MsMs 2252257 Specdb::MsMs 2254221 Specdb::MsMs 2254293 Specdb::MsMs 2256280 Specdb::MsMs 2422128 Specdb::MsMs 2422129 Specdb::MsMs 2422130 Specdb::MsMs 2513794 Specdb::MsMs 2513795 Specdb::MsMs 2513796 HMDB00329 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823