1.02010-04-08 22:11:21 UTC2019-11-26 03:10:23 UTCFDB014585Phellandral(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-carboxaldehyde4-Isopropyl-1-cyclohexene-1-carboxaldehydePhellandralC10H16O152.2334152.1201151344-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde4-isopropylcyclohex-1-ene-1-carbaldehyde21391-98-0CC(C)C1CCC(C=O)=CC1InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3AEVLWICMAHGAMS-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 monoterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsMonoterpenoidsAliphatic homomonocyclic compoundsAldehydesHydrocarbon derivativesMonocyclic monoterpenoidsOrganic oxidesAldehydeAliphatic homomonocyclic compoundCarbonyl groupHydrocarbon derivativeMonocyclic monoterpenoidOrganic oxideOrganic oxygen compoundOrganooxygen compoundP-menthane monoterpenoidan aldehydelogp2.90logs-2.71solubility3.00e-01 g/llogp2.6pka_strongest_basic-4.3iupac4-(propan-2-yl)cyclohex-1-ene-1-carbaldehydeaverage_mass152.2334mono_mass152.120115134smilesCC(C)C1CCC(C=O)=CC1formulaC10H16OinchiInChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3inchikeyAEVLWICMAHGAMS-UHFFFAOYSA-Npolar_surface_area17.07refractivity47.49polarizability18.39rotatable_bond_count2acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs2496Specdb::CMs156016Specdb::MsIr6945Specdb::MsIr6946Specdb::MsMs13058Specdb::MsMs13059Specdb::MsMs13060Specdb::MsMs19730Specdb::MsMs19731Specdb::MsMs19732Specdb::MsMs2466186Specdb::MsMs2466187Specdb::MsMs2466188Specdb::MsMs2495867Specdb::MsMs2495868Specdb::MsMs2495869CuminType 1specificCuminum cyminum52462Sweet bayType 1specificLaurus nobilis85223