1.0 2020-03-10 17:00:27 UTC 2020-04-22 18:55:46 UTC BMDB0096054 BMDB96054 Monobutylphthalate Monobutylphthalic acid -N-Butyl-phthalate 2-(Butoxycarbonyl)benzoate 2-(Butoxycarbonyl)benzoic acid Butyl hydrogen phthalate mono-N-Butyl phthalate MONOBUTYL phthalATE Phthalic acid monobutyl ester Phthalic acid, monobutyl ester Monobutyl phthalate, copper (2+) salt Monobutyl phthalate, potassium salt Monobutyl phthalate, manganese (2+) salt Monobutyl phthalate, sodium salt Monobutyl phthalate, cobalt (2+) salt C12H14O4 222.2372 222.089208936 2-(butoxycarbonyl)benzoic acid monobutyl phthalate 131-70-4 CCCCOC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14) YZBOVSFWWNVKRJ-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 logp 2.48 ALOGPS logs -2.54 ALOGPS logp 2.96 ChemAxon pka_strongest_acidic 3.08 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-(butoxycarbonyl)benzoic acid ChemAxon average_mass 222.2372 ChemAxon mono_mass 222.089208936 ChemAxon smiles CCCCOC(=O)C1=CC=CC=C1C(O)=O ChemAxon formula C12H14O4 ChemAxon inchi InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14) ChemAxon inchikey YZBOVSFWWNVKRJ-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 59.21 ChemAxon polarizability 23.48 ChemAxon rotatable_bond_count 6 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::EiMs 685 Specdb::CMs 22398 Specdb::CMs 40096 Specdb::CMs 151555 Specdb::MsMs 10439 Specdb::MsMs 10440 Specdb::MsMs 10441 Specdb::MsMs 17111 Specdb::MsMs 17112 Specdb::MsMs 17113 Specdb::MsMs 2234264 Specdb::MsMs 2234697 Specdb::MsMs 2242285 Specdb::MsMs 2243601 Specdb::MsMs 2244339 Specdb::MsMs 2245779 Specdb::MsMs 2246485 Specdb::MsMs 2247783 Specdb::MsMs 2248482 Specdb::MsMs 2249915 Specdb::MsMs 2250448 Specdb::MsMs 2251912 Specdb::MsMs 2750563 Specdb::MsMs 2750564 Specdb::MsMs 2750565 Specdb::MsMs 2927578 Specdb::MsMs 2927579 Specdb::MsMs 2927580 FDB012951 8257 8575 Monobutyl phthalate