1.02011-09-21 00:34:36 UTC2015-07-21 06:57:51 UTCFDB023779Ethyl isobutyl ketoneEthyl 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-hexanone5-Methyl-3-hexanone5-Methylhexan-3-oneIsobutyl ethyl ketoneC7H14O114.1855114.104465075-methylhexan-3-one5-methyl-3-hexanone623-56-3CCC(=O)CC(C)CInChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3DXVYLFHTJZWTRF-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.KetonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsHydrocarbon derivativesOrganic oxidesAliphatic acyclic compoundHydrocarbon derivativeKetoneOrganic oxideOxygenated hydrocarbonsSolidlogp2.03logs-1.35solubility5.09e+00 g/llogp2.24pka_strongest_basic-7.3iupac5-methylhexan-3-oneaverage_mass114.1855mono_mass114.10446507smilesCCC(=O)CC(C)CformulaC7H14OinchiInChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3inchikeyDXVYLFHTJZWTRF-UHFFFAOYSA-Npolar_surface_area17.07refractivity34.6polarizability13.91rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr2308Specdb::MsIr2309Specdb::CMs24440Specdb::CMs28328Specdb::CMs99902Specdb::CMs133486Specdb::CMs141220Specdb::NmrOneD61192Specdb::NmrOneD61193Specdb::NmrOneD61194Specdb::NmrOneD61195Specdb::NmrOneD61196Specdb::NmrOneD61197Specdb::NmrOneD61198Specdb::NmrOneD61199Specdb::NmrOneD61200Specdb::NmrOneD61201Specdb::NmrOneD61202Specdb::NmrOneD61203Specdb::NmrOneD61204Specdb::NmrOneD61205Specdb::NmrOneD61206Specdb::NmrOneD61207Specdb::NmrOneD61208Specdb::NmrOneD61209Specdb::NmrOneD61210Specdb::NmrOneD61211Specdb::MsMs48120Specdb::MsMs48121Specdb::MsMs48122Specdb::MsMs169011Specdb::MsMs169012Specdb::MsMs169013Specdb::MsMs2712230Specdb::MsMs2712231Specdb::MsMs2712232Specdb::MsMs2996600Specdb::MsMs2996601Specdb::MsMs2996602HMDB05841#<Reference:0x00005556745ce070>#<Reference:0x00005556745cdeb8>AnatidaeType 1specificAnatidae8830BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901BuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913ChickenType 1specificGallus gallus9031Columbidae (Dove, Pigeon)Type 1specificColumbidae8930DeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796Mallard duckType 1specificAnas platyrhynchos8839Mountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871OstrichType 1specificStruthio camelus8801PheasantType 1specificPhasianus colchicus9054QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823