1.0 2010-04-08 22:11:47 UTC 2019-11-26 03:11:27 UTC FDB015333 beta-Kessyl ketone Constituent of Valeriana officinalis (valerian). beta-Kessyl ketone is found in tea, fats and oils, and herbs and spices. 7,10-Epoxy-2-guaianone b-Kessyl ketone C15H24O2 236.3499 236.177630012 1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.0²,⁶]undecan-3-one 8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0²,⁶]undecan-3-one 3466-16-8 CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O InChI=1S/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3 CSLBUZGPLRECOR-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 heteropolycyclic compounds Dialkyl ethers Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxanes Tetrahydrofurans Aliphatic heteropolycyclic compound Carbonyl group Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Sesquiterpenoid Tetrahydrofuran logp 2.72 ALOGPS logs -3.68 ALOGPS solubility 4.91e-02 g/l ALOGPS melting_point Mp 109-110° logp 3.02 ChemAxon pka_strongest_acidic 19.66 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.0²,⁶]undecan-3-one ChemAxon average_mass 236.3499 ChemAxon mono_mass 236.177630012 ChemAxon smiles CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O ChemAxon formula C15H24O2 ChemAxon inchi InChI=1S/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3 ChemAxon inchikey CSLBUZGPLRECOR-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 67.27 ChemAxon polarizability 27.5 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15472 Specdb::CMs 146733 Specdb::MsMs 75915 Specdb::MsMs 75916 Specdb::MsMs 75917 Specdb::MsMs 135636 Specdb::MsMs 135637 Specdb::MsMs 135638 Specdb::MsMs 2833800 Specdb::MsMs 2833801 Specdb::MsMs 2833802 Specdb::MsMs 2871560 Specdb::MsMs 2871561 Specdb::MsMs 2871562 HMDB36446 #<Reference:0x000055ce32f70480> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442