1.0 2010-04-08 22:04:59 UTC 2025-11-18 22:31:35 UTC FDB001481 Hentriacontane-14,16-dione Hentriacontane-14,16-dione is a member of the class of compounds known as beta-diketones. Beta-diketones are organic compounds containing two keto groups separated by a single carbon atom. Thus, hentriacontane-14,16-dione is considered to be an oxygenated hydrocarbon lipid molecule. Hentriacontane-14,16-dione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hentriacontane-14,16-dione can be found in common wheat, which makes hentriacontane-14,16-dione a potential biomarker for the consumption of this food product. 14,16-Hentriacontanedione C31H60O2 464.8069 464.459331164 hentriacontane-14,16-dione hentriacontane-14,16-dione 24724-84-3 CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 LZBJUTTUMRSJBP-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Beta-diketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Ketones Organic oxides 1,3-diketone Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons beta-diketone logp 9.99 ALOGPS logs -7.45 ALOGPS solubility 1.65e-05 g/l ALOGPS logp 12.4 ChemAxon pka_strongest_acidic 7.79 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac hentriacontane-14,16-dione ChemAxon average_mass 464.8069 ChemAxon mono_mass 464.459331164 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC ChemAxon formula C31H60O2 ChemAxon inchi InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 ChemAxon inchikey LZBJUTTUMRSJBP-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 145.77 ChemAxon polarizability 64.29 ChemAxon rotatable_bond_count 28 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67962 Specdb::MsMs 67963 Specdb::MsMs 67964 Specdb::MsMs 125895 Specdb::MsMs 125896 Specdb::MsMs 125897 Specdb::MsMs 3597493 Specdb::MsMs 3597494 Specdb::MsMs 3597495 Specdb::MsMs 3597496 Specdb::MsMs 3597497 Specdb::MsMs 3597498 5660 Common wheat Type 1 specific Triticum aestivum 4565