1.0 2016-09-30 23:03:32 UTC 2020-04-22 15:11:58 UTC BMDB0003315 BMDB03315 Cyclohexanone Cyclohexyl ketone Ketocyclohexane Ketohexamethylene Oxocyclohexane ANON Anone Cicloesanone Cyclic ketone Cyclohexanon Cyclohexanone homopolymer Cykloheksanon Hexanon Hytrol O Hytrolo Nadone Pimelic ketone Pimelin ketone Rcra waste number u057 Sextone C6H10O 98.143 98.073164942 cyclohexanone cyclohexanone 108-94-1 O=C1CCCCC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 JHIVVAPYMSGYDF-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide Aliphatic homomonocyclic compounds a small molecule cyclohexanones Liquid melting_point -31 °C water_solubility 25 mg/mL at 25 °C logp 0.81 HANSCH,C ET AL. (1995) logp 1.03 ALOGPS logs -0.70 ALOGPS logp 1.49 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac cyclohexanone ChemAxon average_mass 98.143 ChemAxon mono_mass 98.073164942 ChemAxon smiles O=C1CCCCC1 ChemAxon formula C6H10O ChemAxon inchi InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 ChemAxon inchikey JHIVVAPYMSGYDF-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.25 ChemAxon polarizability 11.16 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1882 Specdb::MsIr 1922 Specdb::MsIr 1923 Specdb::EiMs 1550 Specdb::MsMs 2239 Specdb::MsMs 2240 Specdb::MsMs 2241 Specdb::MsMs 5888 Specdb::MsMs 5889 Specdb::MsMs 5890 Specdb::MsMs 5891 Specdb::MsMs 5892 Specdb::MsMs 5893 Specdb::MsMs 255489 Specdb::MsMs 255490 Specdb::MsMs 255491 Specdb::MsMs 275430 Specdb::MsMs 275431 Specdb::MsMs 275432 Specdb::MsMs 2816890 Specdb::MsMs 2816891 Specdb::MsMs 2816892 Specdb::MsMs 2888107 Specdb::MsMs 2888108 Specdb::MsMs 2888109 Specdb::NmrOneD 1948 Specdb::NmrOneD 3787 Specdb::NmrOneD 4046 Specdb::NmrOneD 135570 Specdb::NmrOneD 135571 Specdb::NmrOneD 135572 Specdb::NmrOneD 135573 Specdb::NmrOneD 135574 Specdb::NmrOneD 135575 Specdb::NmrOneD 135576 Specdb::NmrOneD 135577 Specdb::NmrOneD 135578 Specdb::NmrOneD 135579 Specdb::NmrOneD 135580 Specdb::NmrOneD 135581 Specdb::NmrOneD 135582 Specdb::NmrOneD 135583 Specdb::NmrOneD 135584 Specdb::NmrOneD 135585 Specdb::NmrOneD 135586 Specdb::NmrOneD 135587 Specdb::NmrOneD 135588 Specdb::NmrOneD 135589 Specdb::CMs 7712 Specdb::CMs 26748 Specdb::CMs 27065 Specdb::CMs 27138 Specdb::CMs 27240 Specdb::CMs 28542 Specdb::CMs 29346 Specdb::CMs 99803 Specdb::CMs 99804 Specdb::CMs 99805 Specdb::CMs 99806 Specdb::CMs 99807 Specdb::CMs 99808 Specdb::CMs 161831 C00414 FDB003418 7679 17854 7967 DB02060 C00052902 CYCLOHEXANONE Cyclohexanone