1.02010-04-08 22:09:44 UTC2020-09-17 15:36:03 UTCFDB0116113-Octen-2-one3-Octen-2-one, also known as FEMA 3416, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 3-Octen-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Two different isomers of 3-octen-2-one exist, the cis (Z) and the trans (E) isomer. The trans isomer is more functionally important. E-3-Octen-2-one is a clear, colorless liquid with a sweet, berry, butter, lemon or spicy odor. 3-octen-2-one has been detected, but not quantified in, several different foods, such as potatoes, green vegetables, cereals and cereal products (barley), rooibos tea, fishes, and nuts. This could make 3-octen-2-one a potential biomarker for the consumption of these foods.(3E)-3-Octen-2-one(e)-3-Octen-2-one3-Octen-2-one, (E)-FEMA 3416trans-3-Octen-2-oneC8H14O126.1962126.10446507(3E)-oct-3-en-2-one(3E)-oct-3-en-2-one1669-44-9CCCC\C=C\C(C)=OInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ZCFOBLITZWHNNC-VOTSOKGWSA-N belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.EnonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsAcryloyl compoundsHydrocarbon derivativesKetonesOrganic oxidesAcryloyl-groupAliphatic acyclic compoundEnoneHydrocarbon derivativeKetoneOrganic oxideOxygenated hydrocarbonslogp2.43logs-2.17solubility8.57e-01 g/llogp2.58pka_strongest_acidic19.85pka_strongest_basic-4.6iupac(3E)-oct-3-en-2-oneaverage_mass126.1962mono_mass126.10446507smilesCCCC\C=C\C(C)=OformulaC8H14OinchiInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+inchikeyZCFOBLITZWHNNC-VOTSOKGWSA-Npolar_surface_area17.07refractivity40.32polarizability15.86rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::EiMs1637Specdb::NmrOneD3851Specdb::NmrOneD4118Specdb::MsIr6129Specdb::MsIr6130Specdb::CMs15912Specdb::CMs137753Specdb::CMs145487Specdb::MsMs93456Specdb::MsMs93457Specdb::MsMs93458Specdb::MsMs157233Specdb::MsMs157234Specdb::MsMs157235Specdb::MsMs2784289Specdb::MsMs2784290Specdb::MsMs2784291Specdb::MsMs2921149Specdb::MsMs2921150Specdb::MsMs2921151HMDB33547#<Reference:0x0000555675a1da80>Alcoholic beveragesUnknowngenericAsparagusType 1specificAsparagus officinalis4686Breakfast cerealType 2specificCauliflowerType 1specificBrassica oleracea var. botrytis3715Cereals and cereal productsUnknowngenericCommon mushroomType 1specificAgaricus bisporus5341FishesUnknowngenericGreen vegetablesUnknowngenericHerbs and SpicesUnknowngenericMushroomsUnknowngenericNutsUnknowngenericOyster mushroomType 1specificPleurotus ostreatus5322PotatoType 1specificSolanum tuberosum4113blueberrycrushed bugcrushedbugearthyhayherbalmushroomnutspicysweet