1.0 2016-09-30 22:34:56 UTC 2020-04-22 15:04:48 UTC BMDB0000689 BMDB00689 Isocaproic acid 4,4-Dimethylbutanoic acid 4-Methyl-N-valeric acid 4-Methyl-pentanoic acid 4-Methyl-valeric acid 4-Methylvaleric acid Isobutylacetic acid Isohexanoic acid Isohexoic acid 4,4-Dimethylbutanoate 4-Methyl-N-valerate 4-Methyl-pentanoate 4-Methyl-valerate 4-Methylvalerate Isobutylacetate Isohexanoate Isohexoate Isocaproate 4-Methylpentanoate 4-Methylpentanoic acid Isocaproic acid, sodium salt 4-Methyl valerate Isocaproic acid C6H12O2 116.1583 116.083729628 4-methylpentanoic acid isocaproate 646-07-1 CC(C)CCC(O)=O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-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. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 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 Aliphatic acyclic compounds Branched fatty acids branched-chain saturated fatty acid medium-chain fatty acid methyl-branched fatty acid Liquid melting_point -33 °C logp 1.72 ALOGPS logs -0.96 ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 5.09 ChemAxon iupac 4-methylpentanoic acid ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CC(C)CCC(O)=O ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) ChemAxon inchikey FGKJLKRYENPLQH-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 31.02 ChemAxon polarizability 13.06 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 1692 Specdb::NmrTwoD 1425 Specdb::MsIr 742 Specdb::MsIr 743 Specdb::MsIr 744 Specdb::CMs 11394 Specdb::CMs 29463 Specdb::CMs 37698 Specdb::CMs 99592 Specdb::CMs 160663 Specdb::CMs 1072458 Specdb::MsMs 955 Specdb::MsMs 956 Specdb::MsMs 957 Specdb::MsMs 4419 Specdb::MsMs 4420 Specdb::MsMs 4421 Specdb::MsMs 4422 Specdb::MsMs 9527 Specdb::MsMs 9528 Specdb::MsMs 9529 Specdb::MsMs 16199 Specdb::MsMs 16200 Specdb::MsMs 16201 Specdb::MsMs 438128 Specdb::MsMs 438129 Specdb::MsMs 438130 Specdb::MsMs 2238415 Specdb::MsMs 2239191 Specdb::MsMs 2240395 Specdb::MsMs 2241287 Specdb::MsMs 2242455 Specdb::MsMs 2243423 Specdb::MsMs 2831545 Specdb::MsMs 2831546 Specdb::MsMs 2831547 Specdb::NmrOneD 1479 Specdb::NmrOneD 144870 Specdb::NmrOneD 144871 Specdb::NmrOneD 144872 Specdb::NmrOneD 144873 Specdb::NmrOneD 144874 Specdb::NmrOneD 144875 Specdb::NmrOneD 144876 Specdb::NmrOneD 144877 Specdb::NmrOneD 144878 Specdb::NmrOneD 144879 Specdb::NmrOneD 144880 Specdb::NmrOneD 144881 Specdb::NmrOneD 144882 Specdb::NmrOneD 144883 Specdb::NmrOneD 144884 Specdb::NmrOneD 144885 Specdb::NmrOneD 144886 Specdb::NmrOneD 144887 Specdb::NmrOneD 144888 Specdb::NmrOneD 144889 FDB008206 DB03993 12067 12587 C00050474 74903 4-Methylpentanoic acid 4191 Shimizu, K.; Dorfman, Ralph I.; Gut, Marcel. Isocaproic acid, a metabolite of 20a-hydroxycholesterol. Journal of Biological Chemistry (1960), 235 PC25.