1.0 2016-09-30 22:42:12 UTC 2020-04-22 15:07:01 UTC BMDB0001184 BMDB01184 Methyl propenyl ketone (3E)-Penten-2-one (e)-3-Penten-2-one (e)-Pent-3-en-2-one trans-3-Penten-2-one (3E)-3-Penten-2-one (3E)-Pent-3-en-2-one 2-oxo-3-Pentene 3-Penten-2-one 3-Penten-2-one (methyl vinyl ketone) Ethylidene acetone FEMA no. 3417 Methyl 1-propenyl ketone Pent-3-en-2-one 2-oxo-(3E)-Pentene C5H8O 84.1164 84.057514878 (3E)-pent-3-en-2-one (E)-3-penten-2-one 3102-33-8 C\C=C\C(C)=O InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ LABTWGUMFABVFG-ONEGZZNKSA-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'. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones Acryloyl compounds Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic acyclic compound Enone Hydrocarbon derivative Ketone Organic oxide Aliphatic acyclic compounds Oxygenated hydrocarbons Liquid boiling_point 122.5 °C logp 0.52 HANSCH,C ET AL. (1995) logp 1.48 ALOGPS logs -0.42 ALOGPS logp 1.25 ChemAxon pka_strongest_acidic 19.86 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac (3E)-pent-3-en-2-one ChemAxon average_mass 84.1164 ChemAxon mono_mass 84.057514878 ChemAxon smiles C\C=C\C(C)=O ChemAxon formula C5H8O ChemAxon inchi InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ ChemAxon inchikey LABTWGUMFABVFG-ONEGZZNKSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 26.52 ChemAxon polarizability 9.65 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1122 Specdb::MsIr 1123 Specdb::NmrTwoD 1598 Specdb::CMs 13706 Specdb::CMs 165176 Specdb::EiMs 1988 Specdb::NmrOneD 1657 Specdb::NmrOneD 8862 Specdb::NmrOneD 8863 Specdb::NmrOneD 8864 Specdb::NmrOneD 8865 Specdb::NmrOneD 8866 Specdb::NmrOneD 8867 Specdb::NmrOneD 8868 Specdb::NmrOneD 8869 Specdb::NmrOneD 8870 Specdb::NmrOneD 8871 Specdb::NmrOneD 8872 Specdb::NmrOneD 8873 Specdb::NmrOneD 8874 Specdb::NmrOneD 8875 Specdb::NmrOneD 8876 Specdb::NmrOneD 8877 Specdb::NmrOneD 8878 Specdb::NmrOneD 8879 Specdb::NmrOneD 8880 Specdb::NmrOneD 8881 Specdb::MsMs 1451 Specdb::MsMs 1452 Specdb::MsMs 1453 Specdb::MsMs 296203 Specdb::MsMs 296204 Specdb::MsMs 296205 Specdb::MsMs 337444 Specdb::MsMs 337445 Specdb::MsMs 337446 Specdb::MsMs 2457197 Specdb::MsMs 2457198 Specdb::MsMs 2457199 Specdb::MsMs 2481580 Specdb::MsMs 2481581 Specdb::MsMs 2481582 FDB112172 553493 637920 145276