1.0 2010-04-08 22:15:45 UTC 2019-11-26 03:20:29 UTC FDB021512 xi-11,12,13-Trinor-7-calamenone Constituent of Cyperus rotundus (nutgrass). xi-11,12,13-Trinor-7-calamenone is found in root vegetables. C12H14O 174.239 174.10446507 4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one 155748-76-8 CC1CCC(=O)C2=CC(C)=CC=C12 InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3 SQESYXTWWGWCFK-UHFFFAOYSA-N belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Tetralins Organic compounds Benzenoids Tetralins Aromatic homopolycyclic compounds Aryl alkyl ketones Hydrocarbon derivatives Organic oxides Aromatic homopolycyclic compound Aryl alkyl ketone Aryl ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Tetralin logp 2.88 ALOGPS logs -3.22 ALOGPS solubility 1.05e-01 g/l ALOGPS logp 3.08 ChemAxon pka_strongest_acidic 16.57 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one ChemAxon average_mass 174.239 ChemAxon mono_mass 174.10446507 ChemAxon smiles CC1CCC(=O)C2=CC(C)=CC=C12 ChemAxon formula C12H14O ChemAxon inchi InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3 ChemAxon inchikey SQESYXTWWGWCFK-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 53.92 ChemAxon polarizability 20.18 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10192 Specdb::CMs 146542 Specdb::MsIr 9084 Specdb::MsIr 9085 Specdb::MsMs 7106 Specdb::MsMs 7107 Specdb::MsMs 7108 Specdb::MsMs 13778 Specdb::MsMs 13779 Specdb::MsMs 13780 Specdb::MsMs 2420154 Specdb::MsMs 2420155 Specdb::MsMs 2420156 Specdb::MsMs 2545522 Specdb::MsMs 2545523 Specdb::MsMs 2545524 HMDB40823 #<Reference:0x000055ce31d666e0> Root vegetables Unknown generic