1.0 2010-04-08 22:07:58 UTC 2019-11-26 03:02:16 UTC FDB008206 4-Methylpentanoic acid Found in bananas and lime oil Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299). 3-Methylbutane-1-carboxylic acid 4-Methyl-N-valerate 4-Methyl-N-valeric acid 4-Methyl-pentanoate 4-Methyl-pentanoic acid 4-Methyl-valerate 4-Methyl-valeric acid 4-Methylpentanoate 4-Methylvalerate 4-Methylvaleric acid 4,4-Dimethylbutanoate 4,4-Dimethylbutanoic acid FEMA 3463 Isobutylacetate Isobutylacetic acid Isocaproate Isocaproic acid Isohexanoate Isohexanoic acid Isohexoate Isohexoic 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. 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 branched-chain saturated fatty acid medium-chain fatty acid methyl-branched fatty acid Liquid logp 1.72 ALOGPS logs -0.96 ALOGPS solubility 1.29e+01 g/l ALOGPS melting_point Mp -33° 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 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::EiMs 1692 Specdb::NmrTwoD 1425 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 HMDB00689 4MV #<Reference:0x000055ce2eae9f50> #<Reference:0x000055ce2eae9ca8> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Black tea Type 1 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Citrus Unknown generic Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Fruits Unknown generic Green bell pepper Type 1 specific Capsicum annuum 4072 Green tea Type 1 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Herbal tea Type 1 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Orange bell pepper Type 1 specific Capsicum annuum 4072 Ostrich Type 1 specific Struthio camelus 8801 Pepper Type 1 specific Capsicum annuum 4072 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Pheasant Type 1 specific Phasianus colchicus 9054 Pineapple Type 1 specific Ananas comosus 4615 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Red bell pepper Type 1 specific Capsicum annuum 4072 Red tea Type 1 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Sweet orange Type 1 specific Citrus sinensis 2711 Tea Type 1 specific Camellia sinensis 4442 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Yellow bell pepper Type 1 specific Capsicum annuum 4072 cheese pungent