1.0 2010-04-08 22:11:38 UTC 2018-05-29 01:16:47 UTC FDB015067 Propyl 2-methylpropanoate It is used in fruit flavouring FEMA 2936 Isobutyric acid n-propyl ester Isobutyric acid, propyl ester n-Propyl 2-methylpropanoate n-Propyl-2-methylpropanoate Propanoic acid, 2-methyl-, propyl ester Propyl 2-methylpropanoate Propyl isobutanoate Propyl isobutyrate C7H14O2 130.1849 130.099379692 propyl 2-methylpropanoate propyl isobutyrate 644-49-5 CCCOC(=O)C(C)C InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 AZFUASHXSOTBNU-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.24 ALOGPS logs -1.48 ALOGPS solubility 4.34e+00 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac propyl 2-methylpropanoate ChemAxon average_mass 130.1849 ChemAxon mono_mass 130.099379692 ChemAxon smiles CCCOC(=O)C(C)C ChemAxon formula C7H14O2 ChemAxon inchi InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 ChemAxon inchikey AZFUASHXSOTBNU-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 35.89 ChemAxon polarizability 15.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7196 Specdb::MsIr 7197 Specdb::CMs 18796 Specdb::CMs 27272 Specdb::CMs 28141 Specdb::CMs 28550 Specdb::CMs 101794 Specdb::CMs 101795 Specdb::CMs 101796 Specdb::CMs 163433 Specdb::NmrOneD 134318 Specdb::NmrOneD 134319 Specdb::NmrOneD 134320 Specdb::NmrOneD 134321 Specdb::NmrOneD 134322 Specdb::NmrOneD 134323 Specdb::NmrOneD 134324 Specdb::NmrOneD 134325 Specdb::NmrOneD 134326 Specdb::NmrOneD 134327 Specdb::NmrOneD 134328 Specdb::NmrOneD 134329 Specdb::NmrOneD 134330 Specdb::NmrOneD 134331 Specdb::NmrOneD 134332 Specdb::NmrOneD 134333 Specdb::NmrOneD 134334 Specdb::NmrOneD 134335 Specdb::NmrOneD 134336 Specdb::NmrOneD 134337 Specdb::MsMs 84465 Specdb::MsMs 84466 Specdb::MsMs 84467 Specdb::MsMs 146334 Specdb::MsMs 146335 Specdb::MsMs 146336 Specdb::MsMs 2461978 Specdb::MsMs 2461979 Specdb::MsMs 2461980 Specdb::MsMs 2500079 Specdb::MsMs 2500080 Specdb::MsMs 2500081 HMDB36209 #<Reference:0x000055ce317a4798> berry fruity melon ripe sweet tropical