1.0 2010-04-08 22:07:56 UTC 2020-02-24 19:10:50 UTC FDB008137 3-Methyl-3-buten-2-one Listed in the EAFUS Food Additive Database (Jan. 2001) but with no current reported use 2-Methyl-1-buten-3-one 2-Methyl-1-butene-3-one 3- Methyl-3- butene-2- one (methyl isopropenyl ketone) 3-Buten-2-one, 3-methyl- 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE 3-Butene-2-one, 3-methyl 3-Methyl-3-buten-2-on 3-Methyl-3-buten-2-on (GERMAN) 3-Methyl-3-buten-2-one dimer 3-Methyl-3-butene-2-one 3-Methyl-3-butenone 3-Methylbut-3-en-2-one 3-Methylene-2-butanone CH2=C(CH3)C(=O)CH3 Isopropenyl methyl ketone Ketone, methyl isopropenyl Methyl butenone Methyl isopropenyl ketone Propen-2-yl methyl ketone C5H8O 84.1164 84.057514878 3-methylbut-3-en-2-one 3-buten-2-one, 3-methyl- 814-78-8 CC(=C)C(C)=O InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 ZGHFDIIVVIFNPS-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Alpha-branched alpha,beta-unsaturated ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acryloyl compounds Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic acyclic compound Alpha-branched alpha,beta-unsaturated-ketone Enone Hydrocarbon derivative Ketone Organic oxide logp 0.71 ALOGPS logs -0.46 ALOGPS solubility 2.92e+01 g/l ALOGPS melting_point Mp -54° logp 1.26 ChemAxon pka_strongest_acidic 19.82 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 3-methylbut-3-en-2-one ChemAxon average_mass 84.1164 ChemAxon mono_mass 84.057514878 ChemAxon smiles CC(=C)C(C)=O ChemAxon formula C5H8O ChemAxon inchi InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 ChemAxon inchikey ZGHFDIIVVIFNPS-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 25.2 ChemAxon polarizability 9.45 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20712 Specdb::CMs 29020 Specdb::CMs 100842 Specdb::CMs 130447 Specdb::CMs 138181 Specdb::MsIr 4595 Specdb::MsIr 4596 Specdb::MsMs 59088 Specdb::MsMs 59089 Specdb::MsMs 59090 Specdb::MsMs 115137 Specdb::MsMs 115138 Specdb::MsMs 115139 Specdb::MsMs 3049817 Specdb::MsMs 3049818 Specdb::MsMs 3049819 Specdb::MsMs 3117794 Specdb::MsMs 3117795 Specdb::MsMs 3117796 Specdb::NmrOneD 19142 Specdb::NmrOneD 19143 Specdb::NmrOneD 19144 Specdb::NmrOneD 19145 Specdb::NmrOneD 19146 Specdb::NmrOneD 19147 Specdb::NmrOneD 19148 Specdb::NmrOneD 19149 Specdb::NmrOneD 19150 Specdb::NmrOneD 19151 Specdb::NmrOneD 19152 Specdb::NmrOneD 19153 Specdb::NmrOneD 19154 Specdb::NmrOneD 19155 Specdb::NmrOneD 19156 Specdb::NmrOneD 19157 Specdb::NmrOneD 19158 Specdb::NmrOneD 19159 Specdb::NmrOneD 19160 Specdb::NmrOneD 19161 HMDB31530 #<Reference:0x000055ce30cbe428> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus