1.0 2010-04-08 22:14:58 UTC 2019-11-26 03:18:50 UTC FDB020365 2-Methylpropyl benzoate 2-Methylpropyl benzoate is used in perfumery and food flavouring. It is found in banana, sweet cherry, papaya, beer, cider and cocoa. 2-Methylpropyl benzoate Benzoic acid, 2-methylpropyl ester Benzoic acid, isobutyl ester Benzoic acid, isobutyl ester (6CI,7CI,8CI) FEMA 2185 Isobutyl benzoate C11H14O2 178.2277 178.099379692 2-methylpropyl benzoate 2-methylpropyl benzoate 120-50-3 CC(C)COC(=O)C1=CC=CC=C1 InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 KYZHGEFMXZOSJN-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound benzoate ester logp 3.27 ALOGPS logs -3.23 ALOGPS solubility 1.04e-01 g/l ALOGPS logp 3.22 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 2-methylpropyl benzoate ChemAxon average_mass 178.2277 ChemAxon mono_mass 178.099379692 ChemAxon smiles CC(C)COC(=O)C1=CC=CC=C1 ChemAxon formula C11H14O2 ChemAxon inchi InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 ChemAxon inchikey KYZHGEFMXZOSJN-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 51.83 ChemAxon polarizability 20.17 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9022 Specdb::MsIr 9023 Specdb::CMs 16760 Specdb::CMs 26755 Specdb::CMs 26756 Specdb::CMs 26838 Specdb::CMs 26839 Specdb::CMs 27796 Specdb::CMs 27826 Specdb::CMs 27845 Specdb::CMs 28092 Specdb::CMs 28133 Specdb::CMs 29122 Specdb::CMs 29123 Specdb::CMs 29621 Specdb::CMs 29638 Specdb::CMs 102160 Specdb::CMs 102161 Specdb::CMs 102162 Specdb::CMs 102163 Specdb::CMs 102164 Specdb::CMs 102165 Specdb::CMs 102166 Specdb::CMs 102167 Specdb::CMs 102168 Specdb::CMs 102169 Specdb::CMs 102170 Specdb::MsMs 88023 Specdb::MsMs 88024 Specdb::MsMs 88025 Specdb::MsMs 150660 Specdb::MsMs 150661 Specdb::MsMs 150662 Specdb::MsMs 2448392 Specdb::MsMs 2448393 Specdb::MsMs 2448394 Specdb::MsMs 2486502 Specdb::MsMs 2486503 Specdb::MsMs 2486504 HMDB40583 #<Reference:0x000055ce2f628f10> Alcoholic beverages Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fruits Unknown generic balsam fruity musty powdery sweet