1.0 2010-04-08 22:07:57 UTC 2017-04-03 05:02:12 UTC FDB008170 (±)-4-Methyloctanoic acid Flavouring ingredient 4-Methyl-octanoic acid C9H18O2 158.238 158.13067982 4-methyloctanoic acid 4-methyloctanoic acid 54947-74-9 CCCCC(C)CCC(O)=O InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) LEGGANXCVQPIAI-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Medium-chain fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Branched fatty acids logp 3.12 ALOGPS logs -2.61 ALOGPS solubility 3.89e-01 g/l ALOGPS logp 2.99 ChemAxon pka_strongest_acidic 5.23 ChemAxon iupac 4-methyloctanoic acid ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCCC(C)CCC(O)=O ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) ChemAxon inchikey LEGGANXCVQPIAI-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 44.82 ChemAxon polarizability 19.09 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16160 Specdb::CMs 42529 Specdb::CMs 133669 Specdb::CMs 141403 Specdb::MsIr 4623 Specdb::MsIr 4624 Specdb::MsIr 4625 Specdb::MsMs 88251 Specdb::MsMs 88252 Specdb::MsMs 88253 Specdb::MsMs 150945 Specdb::MsMs 150946 Specdb::MsMs 150947 Specdb::MsMs 2796497 Specdb::MsMs 2796498 Specdb::MsMs 2796499 Specdb::MsMs 2885960 Specdb::MsMs 2885961 Specdb::MsMs 2885962 HMDB31557 #<Reference:0x000055ce31cc6848>