1.0 2010-04-08 22:13:05 UTC 2019-11-26 03:14:51 UTC FDB017439 Calamusenone Constituent of Acorus calamus (sweet flag). Calamusenone is found in herbs and spices and root vegetables. Calamusenone C15H22O 218.3346 218.167065326 1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulen-6-one 1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,8-hexahydroazulen-6-one 71305-96-9 CC1CCC2=C1CC(=C(C)C)C(=O)CC2C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3 WJQUHMZHLUTNPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclic ketones Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 3.98 ALOGPS logs -3.17 ALOGPS solubility 1.47e-01 g/l ALOGPS logp 3.69 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulen-6-one ChemAxon average_mass 218.3346 ChemAxon mono_mass 218.167065326 ChemAxon smiles CC1CCC2=C1CC(=C(C)C)C(=O)CC2C ChemAxon formula C15H22O ChemAxon inchi InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3 ChemAxon inchikey WJQUHMZHLUTNPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 68.76 ChemAxon polarizability 26.26 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25060 Specdb::CMs 130708 Specdb::CMs 138442 Specdb::MsMs 69834 Specdb::MsMs 69835 Specdb::MsMs 69836 Specdb::MsMs 128196 Specdb::MsMs 128197 Specdb::MsMs 128198 Specdb::MsMs 2796197 Specdb::MsMs 2796198 Specdb::MsMs 2796199 Specdb::MsMs 2885933 Specdb::MsMs 2885934 Specdb::MsMs 2885935 HMDB38200 #<Reference:0x000055ce31d950a8> Herbs and Spices Unknown generic Root vegetables Unknown generic