1.0 2016-10-03 18:33:21 UTC 2020-04-22 15:48:47 UTC BMDB0012157 BMDB12157 3-Methyl-2-butenal 3,3-Dimethyl-acrylaldehyde 3,3-Dimethylacrolein 3-Methylcrotonaldehyde beta,beta-Dimethylacrolein beta-Methylcrotonaldehyde Prenal Senecialdehyde Senecioaldehyde b,b-Dimethylacrolein Β,β-dimethylacrolein b-Methylcrotonaldehyde Β-methylcrotonaldehyde 3-Methylbut-2-enal beta,beta-Dimethylacrylic aldehyde 2-Methyl-2-buten-4-al 3,3-Dimethylacrylaldehyde 3-Methyl-2-buten-1-al 3-Methyl-2-butenal 3-Methyl-2-butenaldehyde β,β-Dimethylacrylic aldehyde C5H8O 84.1164 84.057514878 3-methylbut-2-enal prenal 107-86-8 CC(C)=CC=O InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 SEPQTYODOKLVSB-UHFFFAOYSA-N belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enals Hydrocarbon derivatives Organic oxides Short-chain aldehydes Aldehyde Aliphatic acyclic compound Enal Hydrocarbon derivative Organic oxide Short-chain aldehyde Aliphatic acyclic compounds a small molecule enal Liquid boiling_point 134 °C logp 0.97 ALOGPS logs -0.12 ALOGPS logp 1 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-methylbut-2-enal ChemAxon average_mass 84.1164 ChemAxon mono_mass 84.057514878 ChemAxon smiles CC(C)=CC=O ChemAxon formula C5H8O ChemAxon inchi InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 ChemAxon inchikey SEPQTYODOKLVSB-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 26.32 ChemAxon polarizability 9.51 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::EiMs 1685 Specdb::MsMs 21392 Specdb::MsMs 21393 Specdb::MsMs 21394 Specdb::MsMs 22943 Specdb::MsMs 22944 Specdb::MsMs 22945 Specdb::MsMs 2456127 Specdb::MsMs 2456128 Specdb::MsMs 2456129 Specdb::MsMs 2478763 Specdb::MsMs 2478764 Specdb::MsMs 2478765 Specdb::CMs 9838 Specdb::CMs 29023 Specdb::CMs 100012 Specdb::CMs 172580 Specdb::MsIr 2677 Specdb::MsIr 2678 Specdb::NmrOneD 3781 Specdb::NmrOneD 4040 Specdb::NmrOneD 151370 Specdb::NmrOneD 151371 Specdb::NmrOneD 151372 Specdb::NmrOneD 151373 Specdb::NmrOneD 151374 Specdb::NmrOneD 151375 Specdb::NmrOneD 151376 Specdb::NmrOneD 151377 Specdb::NmrOneD 151378 Specdb::NmrOneD 151379 Specdb::NmrOneD 151380 Specdb::NmrOneD 151381 Specdb::NmrOneD 151382 Specdb::NmrOneD 151383 Specdb::NmrOneD 151384 Specdb::NmrOneD 151385 Specdb::NmrOneD 151386 Specdb::NmrOneD 151387 Specdb::NmrOneD 151388 Specdb::NmrOneD 151389 FDB008134 61020 54980 C15604 15825 C00052688 PRENAL