1.0 2010-04-08 22:11:21 UTC 2025-11-19 00:48:01 UTC FDB014585 Phellandral (s)-phellandral, also known as 4-isopropylcyclohexenecarbaldehyde, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (s)-phellandral is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (s)-phellandral can be found in herbs and spices, which makes (s)-phellandral a potential biomarker for the consumption of this food product (s)-phellandral exists in all eukaryotes, ranging from yeast to humans. 4-(1-Methylethyl)-1-cyclohexene-1-carboxaldehyde 4-Isopropyl-1-cyclohexene-1-carboxaldehyde Phellandral C10H16O 152.2334 152.120115134 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde 4-isopropylcyclohex-1-ene-1-carbaldehyde 21391-98-0 CC(C)C1CCC(C=O)=CC1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 AEVLWICMAHGAMS-UHFFFAOYSA-N belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Menthane monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds Aldehydes Hydrocarbon derivatives Monocyclic monoterpenoids Organic oxides Aldehyde Aliphatic homomonocyclic compound Carbonyl group Hydrocarbon derivative Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound P-menthane monoterpenoid an aldehyde logp 2.90 ALOGPS logs -2.71 ALOGPS solubility 3.00e-01 g/l ALOGPS logp 2.6 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde ChemAxon average_mass 152.2334 ChemAxon mono_mass 152.120115134 ChemAxon smiles CC(C)C1CCC(C=O)=CC1 ChemAxon formula C10H16O ChemAxon inchi InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 ChemAxon inchikey AEVLWICMAHGAMS-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 47.49 ChemAxon polarizability 18.39 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2496 Specdb::CMs 156016 Specdb::MsIr 6945 Specdb::MsIr 6946 Specdb::MsMs 13058 Specdb::MsMs 13059 Specdb::MsMs 13060 Specdb::MsMs 19730 Specdb::MsMs 19731 Specdb::MsMs 19732 Specdb::MsMs 2466186 Specdb::MsMs 2466187 Specdb::MsMs 2466188 Specdb::MsMs 2495867 Specdb::MsMs 2495868 Specdb::MsMs 2495869 HMDB0035600 Cumin Type 1 specific Cuminum cyminum 52462 Sweet bay Type 1 specific Laurus nobilis 85223