1.0 2010-04-08 22:09:44 UTC 2020-09-17 15:36:03 UTC FDB011611 3-Octen-2-one 3-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-one 3-Octen-2-one, (E)- FEMA 3416 trans-3-Octen-2-one C8H14O 126.1962 126.10446507 (3E)-oct-3-en-2-one (3E)-oct-3-en-2-one 1669-44-9 CCCC\C=C\C(C)=O InChI=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'. Enones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acryloyl compounds Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic acyclic compound Enone Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons logp 2.43 ALOGPS logs -2.17 ALOGPS solubility 8.57e-01 g/l ALOGPS logp 2.58 ChemAxon pka_strongest_acidic 19.85 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (3E)-oct-3-en-2-one ChemAxon average_mass 126.1962 ChemAxon mono_mass 126.10446507 ChemAxon smiles CCCC\C=C\C(C)=O ChemAxon formula C8H14O ChemAxon inchi InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ ChemAxon inchikey ZCFOBLITZWHNNC-VOTSOKGWSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 40.32 ChemAxon polarizability 15.86 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3851 Specdb::NmrOneD 4118 Specdb::CMs 15912 Specdb::CMs 137753 Specdb::CMs 145487 Specdb::MsMs 93456 Specdb::MsMs 93457 Specdb::MsMs 93458 Specdb::MsMs 157233 Specdb::MsMs 157234 Specdb::MsMs 157235 Specdb::MsMs 2784289 Specdb::MsMs 2784290 Specdb::MsMs 2784291 Specdb::MsMs 2921149 Specdb::MsMs 2921150 Specdb::MsMs 2921151 Specdb::MsIr 6129 Specdb::MsIr 6130 Specdb::EiMs 1637 HMDB33547 #<Reference:0x000055ce327dcb88> Alcoholic beverages Unknown generic Asparagus Type 1 specific Asparagus officinalis 4686 Breakfast cereal Type 2 specific Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Cereals and cereal products Unknown generic Common mushroom Type 1 specific Agaricus bisporus 5341 Fishes Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic Mushrooms Unknown generic Nuts Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Potato Type 1 specific Solanum tuberosum 4113 blueberry crushed bug crushedbug earthy hay herbal mushroom nut spicy sweet