1.0 2011-09-21 00:15:45 UTC 2019-11-26 03:21:04 UTC FDB022551 4-Methylpentanal 4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial). [HMDB] 4-Methyl valeraldehyde 4-methyl-Valeraldehyde 4-methylpentanal 4-Methylvaleraldehyde Isocaproaldehyde isocaproaldehyde: 4-methyl-Pentanal isohexana Isohexanal C6H12O 100.1589 100.088815006 4-methylpentanal isocaproaldehyde 1119-16-0 CC(C)CCC=O InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 JGEGJYXHCFUMJF-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Alpha-hydrogen aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide a small molecule alpha-CH2-containing aldehyde Solid logp 1.92 ALOGPS logs -1.42 ALOGPS solubility 3.80e+00 g/l ALOGPS logp 1.49 ChemAxon pka_strongest_acidic 15.45 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 4-methylpentanal ChemAxon average_mass 100.1589 ChemAxon mono_mass 100.088815006 ChemAxon smiles CC(C)CCC=O ChemAxon formula C6H12O ChemAxon inchi InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 ChemAxon inchikey JGEGJYXHCFUMJF-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 30.1 ChemAxon polarizability 12.14 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Steroidogenesis SMP00130 map00140 Specdb::MsIr 1195 Specdb::MsIr 1196 Specdb::CMs 19511 Specdb::CMs 134256 Specdb::CMs 141990 Specdb::MsMs 309394 Specdb::MsMs 309395 Specdb::MsMs 309396 Specdb::MsMs 353812 Specdb::MsMs 353813 Specdb::MsMs 353814 Specdb::MsMs 2285050 Specdb::MsMs 2285051 Specdb::MsMs 2285052 Specdb::MsMs 3080796 Specdb::MsMs 3080797 Specdb::MsMs 3080798 HMDB01318 MOP Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 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 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823