1.0 2010-04-08 22:11:03 UTC 2019-11-26 03:09:28 UTC FDB014065 5-Octen-2-one Isolated from bergamot orange (Citrus bergamia) and black tea. 5-Octen-2-one is found in tea and citrus. C8H14O 126.1962 126.10446507 (5Z)-oct-5-en-2-one (5Z)-oct-5-en-2-one 36359-70-3 CC\C=C/CCC(C)=O InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- NBFKNCBRFJKDDR-PLNGDYQASA-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. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide logp 2.17 ALOGPS logs -1.92 ALOGPS solubility 1.52e+00 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 19.6 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac (5Z)-oct-5-en-2-one ChemAxon average_mass 126.1962 ChemAxon mono_mass 126.10446507 ChemAxon smiles CC\C=C/CCC(C)=O ChemAxon formula C8H14O ChemAxon inchi InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- ChemAxon inchikey NBFKNCBRFJKDDR-PLNGDYQASA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 40.34 ChemAxon polarizability 15.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13995 Specdb::CMs 172576 Specdb::MsIr 6916 Specdb::MsIr 6917 Specdb::MsMs 91509 Specdb::MsMs 91510 Specdb::MsMs 91511 Specdb::MsMs 154908 Specdb::MsMs 154909 Specdb::MsMs 154910 Specdb::MsMs 2796563 Specdb::MsMs 2796564 Specdb::MsMs 2796565 Specdb::MsMs 2886317 Specdb::MsMs 2886318 Specdb::MsMs 2886319 Specdb::NmrOneD 131198 Specdb::NmrOneD 131199 Specdb::NmrOneD 131200 Specdb::NmrOneD 131201 Specdb::NmrOneD 131202 Specdb::NmrOneD 131203 Specdb::NmrOneD 131204 Specdb::NmrOneD 131205 Specdb::NmrOneD 131206 Specdb::NmrOneD 131207 Specdb::NmrOneD 131208 Specdb::NmrOneD 131209 Specdb::NmrOneD 131210 Specdb::NmrOneD 131211 Specdb::NmrOneD 131212 Specdb::NmrOneD 131213 Specdb::NmrOneD 131214 Specdb::NmrOneD 131215 Specdb::NmrOneD 131216 Specdb::NmrOneD 131217 HMDB35390 #<Reference:0x000055ce317d6248> Black tea Type 1 Citrus Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442