1.0 2010-04-08 22:08:14 UTC 2019-11-26 03:03:07 UTC FDB008751 Propyl 3-methylbutanoate Propyl 3-methylbutanoate is used in fruit flavouring. It is found in milk and milk products and fruits. 3-methylbutanoic acid, propyl ester Butanoic acid, 3-methyl-, propyl ester Butanoic acid, 3-methyl-, propyl ester (9CI) FEMA 2960 Isovaleric acid, propyl ester N-propyl iso-valerate Propyl 3-methylbutanoate Propyl 3-methylbutyrate Propyl isopentanoate Propyl isovalerate Propyl isovalerianate C8H16O2 144.2114 144.115029756 propyl 3-methylbutanoate propyl isovalerate 557-00-6 CCCOC(=O)CC(C)C InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 LSJMDWFAADPNAX-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.63 ALOGPS logs -1.92 ALOGPS solubility 1.75e+00 g/l ALOGPS logp 2.23 ChemAxon pka_strongest_basic -7 ChemAxon iupac propyl 3-methylbutanoate ChemAxon average_mass 144.2114 ChemAxon mono_mass 144.115029756 ChemAxon smiles CCCOC(=O)CC(C)C ChemAxon formula C8H16O2 ChemAxon inchi InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 ChemAxon inchikey LSJMDWFAADPNAX-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 40.46 ChemAxon polarizability 17.03 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16778 Specdb::CMs 28372 Specdb::CMs 101017 Specdb::CMs 164239 Specdb::MsIr 5051 Specdb::MsIr 5052 Specdb::MsMs 53418 Specdb::MsMs 53419 Specdb::MsMs 53420 Specdb::MsMs 140850 Specdb::MsMs 140851 Specdb::MsMs 140852 Specdb::MsMs 2762524 Specdb::MsMs 2762525 Specdb::MsMs 2762526 Specdb::MsMs 2946354 Specdb::MsMs 2946355 Specdb::MsMs 2946356 Specdb::NmrOneD 111738 Specdb::NmrOneD 111739 Specdb::NmrOneD 111740 Specdb::NmrOneD 111741 Specdb::NmrOneD 111742 Specdb::NmrOneD 111743 Specdb::NmrOneD 111744 Specdb::NmrOneD 111745 Specdb::NmrOneD 111746 Specdb::NmrOneD 111747 Specdb::NmrOneD 111748 Specdb::NmrOneD 111749 Specdb::NmrOneD 111750 Specdb::NmrOneD 111751 Specdb::NmrOneD 111752 Specdb::NmrOneD 111753 Specdb::NmrOneD 111754 Specdb::NmrOneD 111755 Specdb::NmrOneD 111756 Specdb::NmrOneD 111757 HMDB32047 #<Reference:0x000055ce2d03dd78> Fruits Unknown generic Milk and milk products Unknown generic apple bitter fruity sweet