1.0 2010-04-08 22:11:20 UTC 2019-11-26 03:10:17 UTC FDB014536 Valerenal Constituent of Valeriana officinalis (valerian). Valerenal is found in tea, fats and oils, and herbs and spices. 4,7(11)-Valeradien-12-al Valerenal C15H22O 218.3346 218.167065326 (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal 4176-16-3 CC1CCC(\C=C(/C)C=O)C2=C(C)CCC12 InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+ RJZWGDPBGWGJNU-CSKARUKUSA-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 Aldehydes Enals Hydrocarbon derivatives Organic oxides Aldehyde Aliphatic homopolycyclic compound Alpha,beta-unsaturated aldehyde Carbonyl group Enal Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 4.28 ALOGPS logs -3.64 ALOGPS solubility 4.96e-02 g/l ALOGPS logp 3.44 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal ChemAxon average_mass 218.3346 ChemAxon mono_mass 218.167065326 ChemAxon smiles CC1CCC(\C=C(/C)C=O)C2=C(C)CCC12 ChemAxon formula C15H22O ChemAxon inchi InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+ ChemAxon inchikey RJZWGDPBGWGJNU-CSKARUKUSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 69.12 ChemAxon polarizability 26.13 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23861 Specdb::CMs 132226 Specdb::CMs 139960 Specdb::MsMs 49005 Specdb::MsMs 49006 Specdb::MsMs 49007 Specdb::MsMs 164628 Specdb::MsMs 164629 Specdb::MsMs 164630 Specdb::MsMs 2355813 Specdb::MsMs 2355814 Specdb::MsMs 2355815 Specdb::MsMs 2607240 Specdb::MsMs 2607241 Specdb::MsMs 2607242 HMDB35786 #<Reference:0x000055ce326ac4e8> 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