1.0 2016-09-30 22:50:31 UTC 2020-04-22 15:09:34 UTC BMDB0002056 BMDB02056 Monoisobutyl phthalic acid 1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) ester 2-(Isobutoxycarbonyl)benzoic acid Isobutyl hydrogen phthalate MIBP mono-Iso-butyl phthalate Phthalic acid, monoisobutyl ester 1,2-Benzenedicarboxylate, mono(2-methylpropyl) ester 2-(Isobutoxycarbonyl)benzoate Isobutyl hydrogen phthalic acid mono-Iso-butyl phthalic acid Phthalate, monoisobutyl ester Monoisobutyl phthalate Monoisobutyl phthalic acid 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. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 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 Aromatic homomonocyclic compounds Solid logp 2.38 ALOGPS logs -2.45 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 number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes 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 83306 FDB022820 92272 90038 Ke, Changying. Esterification synthesis of diisobutyl phthalate. Huaxue Shijie (1986), 27(10), 440-2.