1.0 2010-04-08 22:06:11 UTC 2025-11-18 22:55:52 UTC FDB004315 di-(2-Methylpropyl)-phthalate Di-(2-methylpropyl)-phthalate, also known as dibp or isobutyl phthalate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di-(2-methylpropyl)-phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di-(2-methylpropyl)-phthalate can be found in kohlrabi, which makes di-(2-methylpropyl)-phthalate a potential biomarker for the consumption of this food product. Di-(2-methylpropyl)-phthalate can be found primarily in urine. Di-(2-methylpropyl)-phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’ (A2883) (T3DB). C16H22O4 278.3435 278.151809192 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate diisobutyl phthalate 84-69-5 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 MGWAVDBGNNKXQV-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 Benzoyl derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound diester phthalate ester logp 3.98 ALOGPS logs -4.16 ALOGPS solubility 1.91e-02 g/l ALOGPS logp 4.47 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate ChemAxon average_mass 278.3435 ChemAxon mono_mass 278.151809192 ChemAxon smiles CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C ChemAxon formula C16H22O4 ChemAxon inchi InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 ChemAxon inchikey MGWAVDBGNNKXQV-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 77.6 ChemAxon polarizability 31.49 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 515 Specdb::NmrOneD 2671 Specdb::NmrOneD 3358 Specdb::CMs 10168 Specdb::CMs 26991 Specdb::CMs 27479 Specdb::CMs 28051 Specdb::CMs 28188 Specdb::CMs 100069 Specdb::CMs 100070 Specdb::CMs 100071 Specdb::CMs 100072 Specdb::CMs 131205 Specdb::CMs 138939 Specdb::MsMs 96141 Specdb::MsMs 96142 Specdb::MsMs 96143 Specdb::MsMs 160566 Specdb::MsMs 160567 Specdb::MsMs 160568 Specdb::MsMs 2226638 Specdb::MsMs 2228105 Specdb::MsMs 2229028 Specdb::MsMs 2230408 Specdb::MsMs 2231495 Specdb::MsMs 2232719 Specdb::MsMs 2233835 Specdb::MsMs 2235092 Specdb::MsMs 2245529 Specdb::MsMs 2256665 Specdb::MsMs 2257910 Specdb::MsMs 2348798 Specdb::MsMs 2348799 Specdb::MsMs 2348800 Specdb::MsMs 2586451 Specdb::MsMs 2586452 Specdb::MsMs 2586453 HMDB0013835 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.01 0.01 0.01 mg/100 g