1.0 2010-04-08 22:09:49 UTC 2015-07-20 22:43:10 UTC FDB011770 (±)-3-Methylcyclohexanone Flavouring ingredient for candies etc Cyclohexanone, 3-methyl-, (R)- Cyclohexanone, 3-methyl-, (S)- M-methylcyclohexanone Methyl-3 cyclohexanone-1 Tetrahydro-m-cresol C7H12O 112.1696 112.088815006 3-methylcyclohexan-1-one 3-methylcyclohexanone 625-96-7 CC1CCCC(=O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 UJBOOUHRTQVGRU-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. Cyclic ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide logp 1.40 ALOGPS logs -1.15 ALOGPS solubility 7.92e+00 g/l ALOGPS melting_point Fp -73.5° logp 1.78 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 3-methylcyclohexan-1-one ChemAxon average_mass 112.1696 ChemAxon mono_mass 112.088815006 ChemAxon smiles CC1CCCC(=O)C1 ChemAxon formula C7H12O ChemAxon inchi InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 ChemAxon inchikey UJBOOUHRTQVGRU-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 32.8 ChemAxon polarizability 13.12 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6195 Specdb::MsIr 6196 Specdb::NmrOneD 121398 Specdb::NmrOneD 121399 Specdb::NmrOneD 121400 Specdb::NmrOneD 121401 Specdb::NmrOneD 121402 Specdb::NmrOneD 121403 Specdb::NmrOneD 121404 Specdb::NmrOneD 121405 Specdb::NmrOneD 121406 Specdb::NmrOneD 121407 Specdb::NmrOneD 121408 Specdb::NmrOneD 121409 Specdb::NmrOneD 121410 Specdb::NmrOneD 121411 Specdb::NmrOneD 121412 Specdb::NmrOneD 121413 Specdb::NmrOneD 121414 Specdb::NmrOneD 121415 Specdb::NmrOneD 121416 Specdb::NmrOneD 121417 Specdb::CMs 10853 Specdb::CMs 27287 Specdb::CMs 28543 Specdb::CMs 101357 Specdb::CMs 101358 Specdb::CMs 132395 Specdb::CMs 140129 Specdb::MsMs 10238 Specdb::MsMs 10239 Specdb::MsMs 10240 Specdb::MsMs 16910 Specdb::MsMs 16911 Specdb::MsMs 16912 Specdb::MsMs 2764353 Specdb::MsMs 2764354 Specdb::MsMs 2764355 Specdb::MsMs 2941498 Specdb::MsMs 2941499 Specdb::MsMs 2941500 camphoraceous