1.0 2010-04-08 22:07:07 UTC 2025-11-18 23:01:44 UTC FDB006373 Elemenal Elemenal is a member of the class of compounds known as elemane sesquiterpenoids. Elemane sesquiterpenoids are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemenal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemenal can be found in pot marjoram, which makes elemenal a potential biomarker for the consumption of this food product. C15H22O 218.34 218.167065328 2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal 2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3 DJZHNAGRSWMVPA-UHFFFAOYSA-N belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Aldehydes Enals Hydrocarbon derivatives Organic oxides Aldehyde Aliphatic homomonocyclic compound Alpha,beta-unsaturated aldehyde Carbonyl group Elemane sesquiterpenoid Enal Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound logp 4.15 ALOGPS logs -4.44 ALOGPS solubility 7.93e-03 g/l ALOGPS logp 3.77 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal ChemAxon average_mass 218.34 ChemAxon mono_mass 218.167065328 ChemAxon smiles CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O ChemAxon formula C15H22O ChemAxon inchi InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3 ChemAxon inchikey DJZHNAGRSWMVPA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 69.02 ChemAxon polarizability 26.16 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63186 Specdb::MsMs 63187 Specdb::MsMs 63188 Specdb::MsMs 120102 Specdb::MsMs 120103 Specdb::MsMs 120104 Specdb::MsMs 3602882 Specdb::MsMs 3602883 Specdb::MsMs 3602884 Specdb::MsMs 3602885 Specdb::MsMs 3602886 Specdb::MsMs 3602887 Pot marjoram Type 1 specific Origanum onites 452416 1.8 1.8 1.8 mg/100 g