1.0 2010-04-08 22:11:16 UTC 2019-11-26 03:10:04 UTC FDB014446 Tanacetol A Constituent of Tanacetum vulgare (tansy). Tanacetol A is found in herbs and spices. (-)-Tanacetol A 2-Acetoxy-11-hydroxy-1(10),4(15)-germacradien-5-one Tanacetol A C17H26O4 294.3859 294.18310932 (1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate (1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate 86778-06-5 CC(=O)O\C1=C(C)\CCC(CC(=O)C(=C)CC1)C(C)(C)O InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+ IULUGGNZUILXOI-FOWTUZBSSA-N belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Germacrane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Cyclic ketones Enol esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Enol ester Germacrane sesquiterpenoid Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol logp 2.29 ALOGPS logs -3.34 ALOGPS solubility 1.36e-01 g/l ALOGPS melting_point Mp 98° logp 2.31 ChemAxon pka_strongest_acidic 15.05 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate ChemAxon average_mass 294.3859 ChemAxon mono_mass 294.18310932 ChemAxon smiles CC(=O)O\C1=C(C)\CCC(CC(=O)C(=C)CC1)C(C)(C)O ChemAxon formula C17H26O4 ChemAxon inchi InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+ ChemAxon inchikey IULUGGNZUILXOI-FOWTUZBSSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 83.08 ChemAxon polarizability 32.68 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12277 Specdb::CMs 44525 Specdb::CMs 160644 Specdb::MsMs 92571 Specdb::MsMs 92572 Specdb::MsMs 92573 Specdb::MsMs 156222 Specdb::MsMs 156223 Specdb::MsMs 156224 Specdb::MsMs 2714953 Specdb::MsMs 2714954 Specdb::MsMs 2714955 Specdb::MsMs 2967858 Specdb::MsMs 2967859 Specdb::MsMs 2967860 HMDB35722 #<Reference:0x000055ce3281d458> Herbs and Spices Unknown generic