1.0 2011-09-21 00:34:36 UTC 2015-07-21 06:57:51 UTC FDB023779 Ethyl isobutyl ketone Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143) [HMDB] 2-Methyl-4-hexanone 5-Methyl-3-hexanone 5-Methylhexan-3-one Isobutyl ethyl ketone C7H14O 114.1855 114.10446507 5-methylhexan-3-one 5-methyl-3-hexanone 623-56-3 CCC(=O)CC(C)C InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3 DXVYLFHTJZWTRF-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons Solid logp 2.03 ALOGPS logs -1.35 ALOGPS solubility 5.09e+00 g/l ALOGPS logp 2.24 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 5-methylhexan-3-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCC(=O)CC(C)C ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3 ChemAxon inchikey DXVYLFHTJZWTRF-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.6 ChemAxon polarizability 13.91 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2308 Specdb::MsIr 2309 Specdb::CMs 24440 Specdb::CMs 28328 Specdb::CMs 99902 Specdb::CMs 133486 Specdb::CMs 141220 Specdb::NmrOneD 61192 Specdb::NmrOneD 61193 Specdb::NmrOneD 61194 Specdb::NmrOneD 61195 Specdb::NmrOneD 61196 Specdb::NmrOneD 61197 Specdb::NmrOneD 61198 Specdb::NmrOneD 61199 Specdb::NmrOneD 61200 Specdb::NmrOneD 61201 Specdb::NmrOneD 61202 Specdb::NmrOneD 61203 Specdb::NmrOneD 61204 Specdb::NmrOneD 61205 Specdb::NmrOneD 61206 Specdb::NmrOneD 61207 Specdb::NmrOneD 61208 Specdb::NmrOneD 61209 Specdb::NmrOneD 61210 Specdb::NmrOneD 61211 Specdb::MsMs 48120 Specdb::MsMs 48121 Specdb::MsMs 48122 Specdb::MsMs 169011 Specdb::MsMs 169012 Specdb::MsMs 169013 Specdb::MsMs 2712230 Specdb::MsMs 2712231 Specdb::MsMs 2712232 Specdb::MsMs 2996600 Specdb::MsMs 2996601 Specdb::MsMs 2996602 HMDB05841 #<Reference:0x000055ce32b6cc58> #<Reference:0x000055ce32b6ca50> 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 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