1.0 2011-09-21 00:20:39 UTC 2015-07-21 06:57:24 UTC FDB022858 Monomethyl phthalate Monomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant (http://www.ewg.org/sites/humantoxome/chemicals/chemical.php?chemid=100365). [HMDB] 2-(Methoxycarbonyl)benzoate 2-(Methoxycarbonyl)benzoic acid Methyl hydrogen phthalate Methyl phthalate Monomethyl 1,2-benzenedicarboxylate O-(methoxycarbonyl)benzoate O-(methoxycarbonyl)benzoic acid C9H8O4 180.1574 180.042258744 2-(methoxycarbonyl)benzoic acid methyl hydrogen phthalate 4376-18-5 COC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) FNJSWIPFHMKRAT-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 acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl esters 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 Methyl ester Organic oxide Organic oxygen compound Organooxygen compound Solid logp 1.50 ALOGPS logs -2.01 ALOGPS solubility 1.76e+00 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 2-(methoxycarbonyl)benzoic acid ChemAxon average_mass 180.1574 ChemAxon mono_mass 180.042258744 ChemAxon smiles COC(=O)C1=CC=CC=C1C(O)=O ChemAxon formula C9H8O4 ChemAxon inchi InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) ChemAxon inchikey FNJSWIPFHMKRAT-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 45.34 ChemAxon polarizability 16.88 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1330 Specdb::CMs 26126 Specdb::CMs 38284 Specdb::CMs 148420 Specdb::MsIr 1637 Specdb::MsIr 1638 Specdb::MsIr 1639 Specdb::MsMs 88242 Specdb::MsMs 88243 Specdb::MsMs 88244 Specdb::MsMs 150936 Specdb::MsMs 150937 Specdb::MsMs 150938 Specdb::MsMs 2226437 Specdb::MsMs 2228294 Specdb::MsMs 2228762 Specdb::MsMs 2230664 Specdb::MsMs 2231093 Specdb::MsMs 2233130 Specdb::MsMs 2233486 Specdb::MsMs 2233904 Specdb::MsMs 2235052 Specdb::MsMs 2235432 Specdb::MsMs 2254468 Specdb::MsMs 2256121 Specdb::MsMs 2442505 Specdb::MsMs 2442506 Specdb::MsMs 2442507 Specdb::MsMs 2520632 Specdb::MsMs 2520633 Specdb::MsMs 2520634 HMDB02130 #<Reference:0x000055ce30509d40> #<Reference:0x000055ce30509b88>