1.0 2020-03-10 17:01:20 UTC 2020-04-22 18:56:06 UTC BMDB0096108 BMDB96108 2-Methyl-4-heptanone 2-Methylheptan-4-one Isobutyl N-propyl ketone Isobutyl propyl ketone 6-Methyl-4-heptanone 2-Methyl-4-heptanone C8H16O 128.215 128.120115135 2-methylheptan-4-one 4-heptanone, 2-methyl- 626-33-5 CCCC(=O)CC(C)C InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 AKRJXOYALOGLHQ-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 logp 2.39 ALOGPS logs -1.71 ALOGPS logp 2.68 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 2-methylheptan-4-one ChemAxon average_mass 128.215 ChemAxon mono_mass 128.120115135 ChemAxon smiles CCCC(=O)CC(C)C ChemAxon formula C8H16O ChemAxon inchi InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 ChemAxon inchikey AKRJXOYALOGLHQ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 39.2 ChemAxon polarizability 16.05 ChemAxon rotatable_bond_count 4 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 2964 Specdb::MsIr 2965 Specdb::MsMs 2422776 Specdb::MsMs 2422777 Specdb::MsMs 2422778 Specdb::MsMs 2512740 Specdb::MsMs 2512741 Specdb::MsMs 2512742 Specdb::CMs 134032 Specdb::CMs 141766 Specdb::NmrOneD 99998 Specdb::NmrOneD 99999 Specdb::NmrOneD 100000 Specdb::NmrOneD 100001 Specdb::NmrOneD 100002 Specdb::NmrOneD 100003 Specdb::NmrOneD 100004 Specdb::NmrOneD 100005 Specdb::NmrOneD 100006 Specdb::NmrOneD 100007 Specdb::NmrOneD 100008 Specdb::NmrOneD 100009 Specdb::NmrOneD 100010 Specdb::NmrOneD 100011 Specdb::NmrOneD 100012 Specdb::NmrOneD 100013 Specdb::NmrOneD 100014 Specdb::NmrOneD 100015 Specdb::NmrOneD 100016 Specdb::NmrOneD 100017 FDB111655 62586 69378