1.02011-09-21 00:20:39 UTC2015-07-21 06:57:24 UTCFDB022858Monomethyl phthalateMonomethyl 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)benzoate2-(Methoxycarbonyl)benzoic acidMethyl hydrogen phthalateMethyl phthalateMonomethyl 1,2-benzenedicarboxylateO-(methoxycarbonyl)benzoateO-(methoxycarbonyl)benzoic acidC9H8O4180.1574180.0422587442-(methoxycarbonyl)benzoic acidmethyl hydrogen phthalate4376-18-5COC(=O)C1=CC=CC=C1C(O)=OInChI=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 estersOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic homomonocyclic compoundsBenzoic acidsBenzoyl derivativesCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesMethyl estersOrganic oxidesOrganooxygen compoundsAromatic homomonocyclic compoundBenzoate esterBenzoic acidBenzoylCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesHydrocarbon derivativeMethyl esterOrganic oxideOrganic oxygen compoundOrganooxygen compoundSolidlogp1.50logs-2.01solubility1.76e+00 g/llogp1.63pka_strongest_acidic3.09pka_strongest_basic-6.9iupac2-(methoxycarbonyl)benzoic acidaverage_mass180.1574mono_mass180.042258744smilesCOC(=O)C1=CC=CC=C1C(O)=OformulaC9H8O4inchiInChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)inchikeyFNJSWIPFHMKRAT-UHFFFAOYSA-Npolar_surface_area63.6refractivity45.34polarizability16.88rotatable_bond_count3acceptor_count3donor_count1physiological_charge-1formal_charge0Specdb::EiMs1330Specdb::MsIr1637Specdb::MsIr1638Specdb::MsIr1639Specdb::CMs26126Specdb::CMs38284Specdb::CMs148420Specdb::MsMs88242Specdb::MsMs88243Specdb::MsMs88244Specdb::MsMs150936Specdb::MsMs150937Specdb::MsMs150938Specdb::MsMs2226437Specdb::MsMs2228294Specdb::MsMs2228762Specdb::MsMs2230664Specdb::MsMs2231093Specdb::MsMs2233130Specdb::MsMs2233486Specdb::MsMs2233904Specdb::MsMs2235052Specdb::MsMs2235432Specdb::MsMs2254468Specdb::MsMs2256121Specdb::MsMs2442505Specdb::MsMs2442506Specdb::MsMs2442507Specdb::MsMs2520632Specdb::MsMs2520633Specdb::MsMs2520634HMDB02130#<Reference:0x000055567408fdc0>#<Reference:0x000055567408fc08>