1.02010-04-08 22:07:54 UTC2019-11-26 03:02:03 UTCFDB0080792-HexanonePresent in hop oil (Humulus lupulus), potato (Solanum tuberosum) and groundnuts (Arachis hypogaea)
2-Oxohexane is a volatile organic compound. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. 2-Oxohexane is an hexacarbon solvent; Hexan-2-one is the organic compound with the formula C4H9COCH3. This colorless to pale yellow liquid has a sharp odor. It is a ketone and often known either as MBK (methyl butyl ketone) or 2-hexanone. It dissolves very easily in water, and can evaporate easily into the air as a vapor. Hexan-2-one was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes.; the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (PMID: 5556886, 6278344, 2550357). 2-Hexanone is found in many foods, some of which are nuts, cereals and cereal products, pepper (c. annuum), and cloves.2-Hexanone Methyl n-butyl ketone2-OxohexaneButyl methyl ketoneHexan-2-oneHexanone-2Ketone, butyl methylMBKMethyl butyl ketoneMethyl n-butyl ketoneMNBKN-butyl methyl ketonen-C4H9COCH3PropylacetoneC6H12O100.1589100.088815006hexan-2-onehexanone591-78-6CCCCC(C)=OInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3QQZOPKMRPOGIEB-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 hydrocarbonsLiquidlogp1.45logs-1.09solubility8.14e+00 g/lmelting_point-55.5 oClogp1.7pka_strongest_acidic19.64pka_strongest_basic-7.3iupachexan-2-oneaverage_mass100.1589mono_mass100.088815006smilesCCCCC(C)=OformulaC6H12OinchiInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3inchikeyQQZOPKMRPOGIEB-UHFFFAOYSA-Npolar_surface_area17.07refractivity30.02polarizability12.26rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::EiMs66Specdb::NmrTwoD1965Specdb::MsIr2310Specdb::MsIr2311Specdb::CMs22216Specdb::CMs26807Specdb::CMs27137Specdb::CMs28321Specdb::CMs29289Specdb::CMs29630Specdb::CMs99903Specdb::CMs99904Specdb::CMs99905Specdb::CMs99906Specdb::CMs99907Specdb::CMs172243Specdb::NmrOneD2031Specdb::NmrOneD3219Specdb::NmrOneD61212Specdb::NmrOneD61213Specdb::NmrOneD61214Specdb::NmrOneD61215Specdb::NmrOneD61216Specdb::NmrOneD61217Specdb::NmrOneD61218Specdb::NmrOneD61219Specdb::NmrOneD61220Specdb::NmrOneD61221Specdb::NmrOneD61222Specdb::NmrOneD61223Specdb::NmrOneD61224Specdb::NmrOneD61225Specdb::NmrOneD61226Specdb::NmrOneD61227Specdb::NmrOneD61228Specdb::NmrOneD61229Specdb::NmrOneD61230Specdb::NmrOneD61231Specdb::NmrOneD166337Specdb::NmrOneD166639Specdb::MsMs6444Specdb::MsMs6445Specdb::MsMs6446Specdb::MsMs6447Specdb::MsMs6448Specdb::MsMs361270Specdb::MsMs361271Specdb::MsMs361272Specdb::MsMs3077805Specdb::MsMs3077806Specdb::MsMs3077807Specdb::MsMs315328Specdb::MsMs315329Specdb::MsMs315330Specdb::MsMs2260462Specdb::MsMs2260463Specdb::MsMs2260464HMDB05842#<Reference:0x000055567414ab20>#<Reference:0x000055567414a968>#<Reference:0x000055567414a530>Alcoholic beveragesUnknowngenericAnatidaeType 1specificAnatidae8830AsparagusType 1specificAsparagus officinalis4686BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901Breakfast cerealType 2specificBuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913Cereals and cereal productsUnknowngenericChickenType 1specificGallus gallus9031ClovesType 1specificSyzygium aromaticum219868Columbidae (Dove, Pigeon)Type 1specificColumbidae8930CornType 1specificZea mays45770.00.00.0mg/LDeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Green bell pepperType 1specificCapsicum annuum4072Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796HyssopType 1specificHyssopus officinalis393240.550.550.55mg/100 gMallard duckType 1specificAnas platyrhynchos8839Milk (Cow)Type 2specific0.1444080.460.00206mg/100 gMountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871NutsUnknowngenericOrange bell pepperType 1specificCapsicum annuum4072OstrichType 1specificStruthio camelus8801PepperType 1specificCapsicum annuum4072PheasantType 1specificPhasianus colchicus9054PotatoType 1specificSolanum tuberosum4113QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Red bell pepperType 1specificCapsicum annuum4072Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823Yellow bell pepperType 1specificCapsicum annuum4072etherethereal