1.0 2010-04-08 22:06:43 UTC 2025-11-18 22:59:24 UTC FDB005522 2,2-Dimethylhexanal 2,2-dimethylhexanal can be found in roselle and soy bean, which makes 2,2-dimethylhexanal a potential biomarker for the consumption of these food products. 2,2-Dimethyl-n-hexanal 2,2-Dimethylhexanal C59H74O12 975.2117 974.518027832 (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+ STEBXSCCMKRNFN-NZCDHXEHSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Acryloyl compounds Alkyl aryl ethers Benzenoids Beta-diketones Carboxylic acid esters Dicarboxylic acids and derivatives Enones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds 1,3-dicarbonyl compound 1,3-diketone 1-benzopyran Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enone Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 9.24 ChemAxon pka_strongest_acidic 9.53 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate ChemAxon average_mass 975.2117 ChemAxon mono_mass 974.518027832 ChemAxon smiles CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C ChemAxon formula C59H74O12 ChemAxon inchi InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+ ChemAxon inchikey STEBXSCCMKRNFN-NZCDHXEHSA-N ChemAxon polar_surface_area 105.2 ChemAxon refractivity 185.26 ChemAxon polarizability 72.15 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 101655 Specdb::MsMs 101656 Specdb::MsMs 101657 Specdb::MsMs 167307 Specdb::MsMs 167308 Specdb::MsMs 167309 Roselle Type 1 specific Hibiscus sabdariffa 183260 Soy bean Type 1 specific Glycine max 3847