1.0 2011-09-21 00:20:08 UTC 2015-07-21 06:57:23 UTC FDB022820 Monoisobutyl phthalic acid Monoisobutyl phthalic acid is a phthalate metabolite that has been found in human meconium and in semen (PMID: 16970347), saliva (PMID: 15995852), and urine (PMID: 15113553). Phthalate esters are a family of multifunctional compounds widely used as plasticizers, solvents, or additives in many diverse products such as poly(vinyl chloride) (PVC) materials, pharmaceuticals and medical devices, pesticides, lubricants, and personal care products. Humans have been exposed to phthalates through the manufacture, ubiquitous use, and disposal of PVC materials and other phthalate-containing products. (PMID: 16970347) [HMDB] Isobutyl hydrogen phthalate MIBP Mono-iso-butyl phthalate Monoisobutyl phthalate C12H14O4 222.2372 222.089208936 2-[(2-methylpropoxy)carbonyl]benzoic acid MIBP 30833-53-5 CC(C)COC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) RZJSUWQGFCHNFS-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Solid logp 2.38 ALOGPS logs -2.45 ALOGPS solubility 7.87e-01 g/l ALOGPS logp 2.88 ChemAxon pka_strongest_acidic 3.08 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-[(2-methylpropoxy)carbonyl]benzoic acid ChemAxon average_mass 222.2372 ChemAxon mono_mass 222.089208936 ChemAxon smiles CC(C)COC(=O)C1=CC=CC=C1C(O)=O ChemAxon formula C12H14O4 ChemAxon inchi InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) ChemAxon inchikey RZJSUWQGFCHNFS-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 59.08 ChemAxon polarizability 22.83 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10883 Specdb::CMs 38246 Specdb::CMs 133992 Specdb::CMs 141726 Specdb::MsMs 71511 Specdb::MsMs 71512 Specdb::MsMs 71513 Specdb::MsMs 130200 Specdb::MsMs 130201 Specdb::MsMs 130202 Specdb::MsMs 440579 Specdb::MsMs 452309 Specdb::MsMs 2226453 Specdb::MsMs 2233116 Specdb::MsMs 2682186 Specdb::MsMs 2682187 Specdb::MsMs 2682188 Specdb::MsMs 3027309 Specdb::MsMs 3027310 Specdb::MsMs 3027311 HMDB02056 #<Reference:0x000055ce3075af40> #<Reference:0x000055ce3075a9f0> #<Reference:0x000055ce3075a540> 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