1.0 2010-04-08 22:12:41 UTC 2015-07-20 23:33:19 UTC FDB016845 1-Phenylethyl isobutyrate Flavouring ingredient 1-Phenylethyl isobutyrate a-Methylbenzyl isobutyrate FEMA 2687 C12H16O2 192.2542 192.115029756 1-phenylethyl 2-methylpropanoate 1-phenylethyl 2-methylpropanoate 7775-39-5 CC(C)C(=O)OC(C)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3 JZCCYSDOUYQZMW-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Benzyloxycarbonyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.50 ALOGPS logs -3.25 ALOGPS solubility 1.09e-01 g/l ALOGPS logp 3.31 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 1-phenylethyl 2-methylpropanoate ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CC(C)C(=O)OC(C)C1=CC=CC=C1 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3 ChemAxon inchikey JZCCYSDOUYQZMW-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 55.65 ChemAxon polarizability 21.55 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14724 Specdb::CMs 28680 Specdb::CMs 101887 Specdb::CMs 174153 Specdb::MsIr 7619 Specdb::MsIr 7620 Specdb::MsMs 69081 Specdb::MsMs 69082 Specdb::MsMs 69083 Specdb::MsMs 127272 Specdb::MsMs 127273 Specdb::MsMs 127274 Specdb::MsMs 2772800 Specdb::MsMs 2772801 Specdb::MsMs 2772802 Specdb::MsMs 2909441 Specdb::MsMs 2909442 Specdb::MsMs 2909443 HMDB37716 #<Reference:0x000055ce32812490> fruity green jasmin mango tropical