1.0 2010-04-08 22:10:14 UTC 2025-11-18 23:37:44 UTC FDB012545 (±)-3-Methylpentanoic acid Flavouring ingredient 3-Methyl-pentanoic acid 3-Methyl-valeric acid C6H12O2 116.1583 116.083729628 3-methylpentanoic acid 3-methyl valeric acid 105-43-1 CCC(C)CC(O)=O InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) IGIDLTISMCAULB-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Methyl-branched fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Branched fatty acids logp 1.82 ALOGPS logs -0.99 ALOGPS solubility 1.18e+01 g/l ALOGPS melting_point Fp -41.6° logp 1.65 ChemAxon pka_strongest_acidic 5.09 ChemAxon iupac 3-methylpentanoic acid ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CCC(C)CC(O)=O ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) ChemAxon inchikey IGIDLTISMCAULB-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 31.02 ChemAxon polarizability 12.96 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12103 Specdb::CMs 29462 Specdb::CMs 43496 Specdb::CMs 101399 Specdb::CMs 172245 Specdb::MsMs 43338 Specdb::MsMs 43339 Specdb::MsMs 43340 Specdb::MsMs 148143 Specdb::MsMs 148144 Specdb::MsMs 148145 Specdb::MsMs 2739856 Specdb::MsMs 2739857 Specdb::MsMs 2739858 Specdb::MsMs 2938803 Specdb::MsMs 2938804 Specdb::MsMs 2938805 Specdb::NmrOneD 122158 Specdb::NmrOneD 122159 Specdb::NmrOneD 122160 Specdb::NmrOneD 122161 Specdb::NmrOneD 122162 Specdb::NmrOneD 122163 Specdb::NmrOneD 122164 Specdb::NmrOneD 122165 Specdb::NmrOneD 122166 Specdb::NmrOneD 122167 Specdb::NmrOneD 122168 Specdb::NmrOneD 122169 Specdb::NmrOneD 122170 Specdb::NmrOneD 122171 Specdb::NmrOneD 122172 Specdb::NmrOneD 122173 Specdb::NmrOneD 122174 Specdb::NmrOneD 122175 Specdb::NmrOneD 122176 Specdb::NmrOneD 122177 Specdb::MsIr 6256 Specdb::MsIr 6257 Specdb::MsIr 6258 HMDB33774 #<Reference:0x000055ce325935e8>