1.0 2016-09-30 23:19:03 UTC 2020-04-22 15:16:29 UTC BMDB0005841 BMDB05841 Ethyl isobutyl ketone 2-Methyl-4-hexanone 5-Methyl-3-hexanone 5-Methylhexan-3-one Isobutyl ethyl ketone C7H14O 114.1855 114.10446507 5-methylhexan-3-one 5-methyl-3-hexanone 623-56-3 CCC(=O)CC(C)C InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3 DXVYLFHTJZWTRF-UHFFFAOYSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Aliphatic acyclic compounds Oxygenated hydrocarbons Liquid boiling_point 135 °C logp 2.03 ALOGPS logs -1.35 ALOGPS logp 2.24 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 5-methylhexan-3-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCC(=O)CC(C)C ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3 ChemAxon inchikey DXVYLFHTJZWTRF-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.6 ChemAxon polarizability 13.91 ChemAxon rotatable_bond_count 3 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::CMs 24440 Specdb::CMs 28328 Specdb::CMs 99902 Specdb::CMs 133486 Specdb::CMs 141220 Specdb::NmrOneD 61192 Specdb::NmrOneD 61193 Specdb::NmrOneD 61194 Specdb::NmrOneD 61195 Specdb::NmrOneD 61196 Specdb::NmrOneD 61197 Specdb::NmrOneD 61198 Specdb::NmrOneD 61199 Specdb::NmrOneD 61200 Specdb::NmrOneD 61201 Specdb::NmrOneD 61202 Specdb::NmrOneD 61203 Specdb::NmrOneD 61204 Specdb::NmrOneD 61205 Specdb::NmrOneD 61206 Specdb::NmrOneD 61207 Specdb::NmrOneD 61208 Specdb::NmrOneD 61209 Specdb::NmrOneD 61210 Specdb::NmrOneD 61211 Specdb::MsMs 48120 Specdb::MsMs 48121 Specdb::MsMs 48122 Specdb::MsMs 169011 Specdb::MsMs 169012 Specdb::MsMs 169013 Specdb::MsMs 2712230 Specdb::MsMs 2712231 Specdb::MsMs 2712232 Specdb::MsMs 2996600 Specdb::MsMs 2996601 Specdb::MsMs 2996602 Specdb::MsIr 2308 Specdb::MsIr 2309 FDB023779 11687 12187 C00051562