1.0 2016-09-30 23:02:15 UTC 2020-04-22 15:11:34 UTC BMDB0002939 BMDB02939 Methyl isobutyl ketone Isobutyl methyl ketone Isopropylacetone 2-Methyl-4-pentanone 2-Methylpropyl methyl ketone 4-Methyl-2-oxopentane 4-Methyl-2-pentanon 4-Methyl-2-pentanone 4-Methyl-pentan-2-ON 4-Methylpentan-2-one 4-Metilpentan-2-one Ethyl iso-butyl ketone Hexanone Hexon Hexone Isobutyl-methylketon Isohexanone Isopropyl acetone Methyl I-butyl ketone Methyl-isobutyl-cetone Methylisobutylketon Methylpentan-2-one Metilisobutilchetone Metyloizobutyloketon Shell mibk Methyl isobutyl ketone C6H12O 100.1589 100.088815006 4-methylpentan-2-one methyl isobutyl ketone 108-10-1 CC(C)CC(C)=O InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 NTIZESTWPVYFNL-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 ketone Liquid melting_point -84 °C water_solubility 19 mg/mL at 25 °C logp 1.31 TANII,H & HASHIMOTO,K (1986) logp 1.31 ALOGPS logs -0.96 ALOGPS logp 1.54 ChemAxon pka_strongest_acidic 19.61 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-methylpentan-2-one ChemAxon average_mass 100.1589 ChemAxon mono_mass 100.088815006 ChemAxon smiles CC(C)CC(C)=O ChemAxon formula C6H12O ChemAxon inchi InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 ChemAxon inchikey NTIZESTWPVYFNL-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 29.97 ChemAxon polarizability 12.05 ChemAxon rotatable_bond_count 2 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::NmrTwoD 1853 Specdb::MsIr 1850 Specdb::MsIr 1851 Specdb::CMs 12978 Specdb::CMs 26808 Specdb::CMs 27135 Specdb::CMs 27795 Specdb::CMs 28322 Specdb::CMs 99787 Specdb::CMs 99788 Specdb::CMs 99789 Specdb::CMs 99790 Specdb::CMs 169925 Specdb::MsMs 2173 Specdb::MsMs 2174 Specdb::MsMs 2175 Specdb::MsMs 5807 Specdb::MsMs 5808 Specdb::MsMs 5809 Specdb::MsMs 5810 Specdb::MsMs 11966 Specdb::MsMs 11967 Specdb::MsMs 11968 Specdb::MsMs 18638 Specdb::MsMs 18639 Specdb::MsMs 18640 Specdb::MsMs 2412067 Specdb::MsMs 2412068 Specdb::MsMs 2412069 Specdb::MsMs 2550887 Specdb::MsMs 2550888 Specdb::MsMs 2550889 Specdb::NmrOneD 1918 Specdb::NmrOneD 129138 Specdb::NmrOneD 129139 Specdb::NmrOneD 129140 Specdb::NmrOneD 129141 Specdb::NmrOneD 129142 Specdb::NmrOneD 129143 Specdb::NmrOneD 129144 Specdb::NmrOneD 129145 Specdb::NmrOneD 129146 Specdb::NmrOneD 129147 Specdb::NmrOneD 129148 Specdb::NmrOneD 129149 Specdb::NmrOneD 129150 Specdb::NmrOneD 129151 Specdb::NmrOneD 129152 Specdb::NmrOneD 129153 Specdb::NmrOneD 129154 Specdb::NmrOneD 129155 Specdb::NmrOneD 129156 Specdb::NmrOneD 129157 FDB008174 C19263 7621 7909 142806 C00051562 Methyl isobutyl ketone