1.0 2010-04-08 22:08:17 UTC 2019-11-26 03:03:22 UTC FDB008869 3,4-Dimethylbenzoic acid Isolated from Eryngium foetidum (culantro) Trimethylobenzene is metabolized mainly to dimethylbenzoic (DMBA) acid. Trimethylobenzene (TMB) is a common ingredient of many organic solvents used in industry. DMBA and dimethylhippuric (DMHA) acids, excreted in urine can be used as biological indicators of exposure to TMB. (PMID: 8170375 ). 3,4-Dimethylbenzoic acid is found in herbs and spices. 1-carboxy-3,4-dimethylbenzene 3,4-Dimethylbenzoate Asym.-o-xylylic acid Benzoic acid, 3,4-dimethyl- unsym-o-Xylylic acid C9H10O2 150.1745 150.068079564 3,4-dimethylbenzoic acid 3,4-dimethylbenzoic acid 619-04-5 CC1=C(C)C=C(C=C1)C(O)=O InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) OPVAJFQBSDUNQA-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 o-Xylenes Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives O-xylene Organic oxide Organic oxygen compound Organooxygen compound Xylene dimethylbenzoic acid Solid logp 2.28 ALOGPS logs -2.28 ALOGPS solubility 7.84e-01 g/l ALOGPS melting_point Mp 166° logp 2.66 ChemAxon pka_strongest_acidic 4.27 ChemAxon iupac 3,4-dimethylbenzoic acid ChemAxon average_mass 150.1745 ChemAxon mono_mass 150.068079564 ChemAxon smiles CC1=C(C)C=C(C=C1)C(O)=O ChemAxon formula C9H10O2 ChemAxon inchi InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) ChemAxon inchikey OPVAJFQBSDUNQA-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 43.4 ChemAxon polarizability 16.15 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 1701 Specdb::MsIr 1702 Specdb::MsIr 1703 Specdb::CMs 23656 Specdb::CMs 38337 Specdb::CMs 135319 Specdb::CMs 143053 Specdb::MsMs 51321 Specdb::MsMs 51322 Specdb::MsMs 51323 Specdb::MsMs 163692 Specdb::MsMs 163693 Specdb::MsMs 163694 Specdb::MsMs 1471505 Specdb::MsMs 1471506 Specdb::MsMs 1471507 Specdb::MsMs 1471508 Specdb::MsMs 1471509 Specdb::MsMs 1471510 Specdb::MsMs 1471511 Specdb::MsMs 1471512 Specdb::MsMs 1471513 Specdb::MsMs 1474873 Specdb::MsMs 1474874 Specdb::MsMs 1474875 Specdb::MsMs 1474876 Specdb::MsMs 1474877 Specdb::MsMs 1474878 Specdb::MsMs 1474879 Specdb::MsMs 1474880 Specdb::MsMs 1474881 Specdb::MsMs 1474882 HMDB02237 #<Reference:0x000055ce2e9a2fc0> #<Reference:0x000055ce2e9a2bd8> 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 Herbs and Spices Unknown generic 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