1.0 2010-04-08 22:13:51 UTC 2025-11-19 02:13:17 UTC FDB018673 (R)-11,12,13-Trinor-1(5),6,9-guaiatrien-8-one Isolated from Acorus calamus (sweet flag). (R)-11,12,13-Trinor-1(5),6,9-guaiatrien-8-one is found in herbs and spices and root vegetables. C12H14O 174.239 174.10446507 1,4-dimethyl-1,2,3,6-tetrahydroazulen-6-one 1,4-dimethyl-2,3-dihydro-1H-azulen-6-one 71305-89-0 CC1CCC2=C1C=CC(=O)C=C2C InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3 MDFATIDEXXOYPV-UHFFFAOYSA-N belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. Tropones Organic compounds Hydrocarbon derivatives Tropones Aromatic homopolycyclic compounds Cyclic ketones Organic oxides Aromatic homopolycyclic compound Cyclic ketone Organic oxide Organic oxygen compound Organooxygen compound Tropone logp 2.86 ALOGPS logs -2.55 ALOGPS solubility 4.95e-01 g/l ALOGPS melting_point Mp 98-99° logp 2.33 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 1,4-dimethyl-1,2,3,6-tetrahydroazulen-6-one ChemAxon average_mass 174.239 ChemAxon mono_mass 174.10446507 ChemAxon smiles CC1CCC2=C1C=CC(=O)C=C2C ChemAxon formula C12H14O ChemAxon inchi InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3 ChemAxon inchikey MDFATIDEXXOYPV-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 56.34 ChemAxon polarizability 20.2 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8107 Specdb::MsIr 8108 Specdb::MsMs 45321 Specdb::MsMs 45322 Specdb::MsMs 45323 Specdb::MsMs 131655 Specdb::MsMs 131656 Specdb::MsMs 131657 Specdb::MsMs 2431687 Specdb::MsMs 2431688 Specdb::MsMs 2431689 Specdb::MsMs 2508013 Specdb::MsMs 2508014 Specdb::MsMs 2508015 Specdb::CMs 10498 Specdb::CMs 171358 HMDB39153 #<Reference:0x000055ce319edf68> Herbs and Spices Unknown generic Root vegetables Unknown generic