1.02010-04-08 22:05:46 UTC2020-09-17 15:36:02 UTCFDB0033442-Octanone2-Octanone 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. 2-Octanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Octanone is a trace constituent of plant oils. It is also a flavoring ingredient. 2-octanone has a very distinct odor that is described as musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances. The associated flavor is described s woody, cheesy or mushroom-like. In the cosmetic industry 2-octanone is used as a perfuming agent. Also present in mushrooms, coffee, cocoa, beer, butter, carrot seeds, apple, apricot, banana, papaya, wheat bread, other breads, cheddar cheese, Swiss cheese, black tea, roasted filbert, plum brandy and cooked shrimp.FEMA 2802Octan-2-oneC8H16O128.212128.120115134octan-2-one2-octanone111-13-7CCCCCCC(C)=OInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3ZPVFWPFBNIEHGJ-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 hydrocarbonsmethyl ketoneLiquidlogp2.54logs-2.25solubility7.22e-01 g/lmelting_pointFp -16°logp2.59pka_strongest_acidic19.64pka_strongest_basic-7.3iupacoctan-2-oneaverage_mass128.212mono_mass128.120115134smilesCCCCCCC(C)=OformulaC8H16OinchiInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3inchikeyZPVFWPFBNIEHGJ-UHFFFAOYSA-Npolar_surface_area17.07refractivity39.23polarizability16.37rotatable_bond_count5acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::EiMs1824Specdb::NmrOneD3797Specdb::NmrOneD4060Specdb::MsIr4306Specdb::MsIr4307Specdb::CMs20451Specdb::CMs26811Specdb::CMs27201Specdb::CMs28594Specdb::CMs29634Specdb::CMs100700Specdb::CMs100701Specdb::CMs100702Specdb::CMs100703Specdb::CMs156995Specdb::MsMs58146Specdb::MsMs58147Specdb::MsMs58148Specdb::MsMs114006Specdb::MsMs114007Specdb::MsMs114008Specdb::MsMs2266296Specdb::MsMs2266297Specdb::MsMs2266298Specdb::MsMs3075324Specdb::MsMs3075325Specdb::MsMs3075326HMDB31294#<Reference:0x00005556763e0158>Alcoholic beveragesUnknowngenericArabica coffeeType 1specificCoffea arabica13443BeerType 2specific0.010.010.01mg/100 gBlack teaType 1CarrotType 1specificDaucus carota ssp. sativus79200ClovesType 1specificSyzygium aromaticum219868Coffee and coffee productsUnknowngenericCornType 1specificZea mays4577CrustaceansUnknowngeneric6657FruitsUnknowngenericGreen beanType 1specificPhaseolus vulgaris3885Green teaType 1Herbal teaType 1LovageType 1specificLevisticum officinale48042Milk and milk productsUnknowngenericNutsUnknowngenericPepper (C. frutescens)Type 1specificCapsicum annuum var. annuum40321PomesUnknowngenericRed teaType 1Robusta coffeeType 1specificCoffea canephora49390TeaType 1specificCamellia sinensis4442Tortilla chipType 2specificWild carrotType 1specificDaucus carota4039bitterearthygasolineherbalnaturalsoapweedywoody