1.0 2010-04-08 22:06:07 UTC 2019-11-26 02:59:51 UTC FDB004159 Cadin-9-en-1-ol Cadin-9-en-1-ol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cadin-9-en-1-ol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cadin-9-en-1-ol can be found in mugwort, which makes cadin-9-en-1-ol a potential biomarker for the consumption of this food product. CADINENOL C15H26O 222.3663 222.198365454 2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-ol 1-isopropyl-4,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-4a-ol CC(C)C1CC=C(C)C2(O)CCC(C)CC12 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3 MFNUNCDPCGAKMB-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 alcohols and derivatives Hydrocarbon derivatives Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Cadinane sesquiterpenoid Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Sesquiterpenoid Tertiary alcohol logp 4.41 ALOGPS logs -3.71 ALOGPS solubility 4.29e-02 g/l ALOGPS logp 3.77 ChemAxon pka_strongest_basic -0.51 ChemAxon iupac 2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-ol ChemAxon average_mass 222.3663 ChemAxon mono_mass 222.198365454 ChemAxon smiles CC(C)C1CC=C(C)C2(O)CCC(C)CC12 ChemAxon formula C15H26O ChemAxon inchi InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3 ChemAxon inchikey MFNUNCDPCGAKMB-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 69.2 ChemAxon polarizability 27.76 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53538 Specdb::MsMs 53539 Specdb::MsMs 53540 Specdb::MsMs 125052 Specdb::MsMs 125053 Specdb::MsMs 125054 Specdb::MsMs 3600068 Specdb::MsMs 3600069 Specdb::MsMs 3600070 Specdb::MsMs 3601118 Specdb::MsMs 3601119 Specdb::MsMs 3601120 Mugwort Type 1 specific Artemisia vulgaris 4220