1.0 2010-04-08 22:09:37 UTC 2019-11-26 03:04:54 UTC FDB011406 Phenylmethyl butanoate Present in purple and yellow passion fruit, mountain papaya, cherimoya, black tea, Bourbon vanilla and hog plum. Flavouring agent. Phenylmethyl butanoate is found in tea, alcoholic beverages, and fruits. Benzyl butanoate Benzyl butyrate Benzyl n-butanoate Benzyl n-butyrate Benzyl-n-butyrate Benzylester kyseliny maselne Benzylsuccinate Butanoic acid, benzyl ester Butanoic acid, phenylmethyl ester Butyric acid, benzyl ester FEMA 2140 N-butyric acid benzyl ester Phenylmethyl butanoate Phenylmethyl butyrate C11H14O2 178.2277 178.099379692 benzyl butanoate benzyl butanoate 103-37-7 CCCC(=O)OCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 VONGZNXBKCOUHB-UHFFFAOYSA-N belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Benzyloxycarbonyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.93 ALOGPS logs -3.20 ALOGPS solubility 1.12e-01 g/l ALOGPS logp 2.79 ChemAxon pka_strongest_basic -7 ChemAxon iupac benzyl butanoate ChemAxon average_mass 178.2277 ChemAxon mono_mass 178.099379692 ChemAxon smiles CCCC(=O)OCC1=CC=CC=C1 ChemAxon formula C11H14O2 ChemAxon inchi InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 ChemAxon inchikey VONGZNXBKCOUHB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 51.25 ChemAxon polarizability 20.05 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6069 Specdb::MsIr 6070 Specdb::CMs 18442 Specdb::CMs 27269 Specdb::CMs 28109 Specdb::CMs 28298 Specdb::CMs 101330 Specdb::CMs 101331 Specdb::CMs 101332 Specdb::CMs 161553 Specdb::MsMs 43149 Specdb::MsMs 43150 Specdb::MsMs 43151 Specdb::MsMs 152934 Specdb::MsMs 152935 Specdb::MsMs 152936 Specdb::MsMs 2389915 Specdb::MsMs 2389916 Specdb::MsMs 2389917 Specdb::MsMs 2575750 Specdb::MsMs 2575751 Specdb::MsMs 2575752 HMDB33376 #<Reference:0x000055ac3f6b7100> Alcoholic beverages Unknown generic Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 apricot berry butter cheese fresh fruity jasmin jasmine logenberry peach pear plum flavor 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.