1.0 2010-04-08 22:10:24 UTC 2015-07-20 22:54:52 UTC FDB012880 2-Phenylpropyl isobutyrate Flavouring ingredient 2-Phenylpropyl isobutyrate FEMA 2892 C13H18O2 206.2808 206.13067982 2-phenylpropyl 2-methylpropanoate 2-phenylpropyl 2-methylpropanoate 65813-53-8 CC(C)C(=O)OCC(C)C1=CC=CC=C1 InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 LZTCJUAHYXNKRE-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 3.86 ALOGPS logs -3.93 ALOGPS solubility 2.44e-02 g/l ALOGPS logp 3.54 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-phenylpropyl 2-methylpropanoate ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC(C)C(=O)OCC(C)C1=CC=CC=C1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 ChemAxon inchikey LZTCJUAHYXNKRE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.45 ChemAxon polarizability 23.67 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6634 Specdb::MsIr 6635 Specdb::CMs 17946 Specdb::CMs 135482 Specdb::CMs 143216 Specdb::MsMs 44100 Specdb::MsMs 44101 Specdb::MsMs 44102 Specdb::MsMs 168948 Specdb::MsMs 168949 Specdb::MsMs 168950 Specdb::MsMs 2843397 Specdb::MsMs 2843398 Specdb::MsMs 2843399 Specdb::MsMs 2865891 Specdb::MsMs 2865892 Specdb::MsMs 2865893 HMDB34470 #<Reference:0x000055ce32d0bbb8> floral fruity mango pineapple