1.0 2010-04-08 22:11:27 UTC 2019-11-26 03:10:43 UTC FDB014759 Lumequoylacetone Constituent of the epicuticular waxes of Vanilla fragrans (vanilla) and Vanilla tahitensis (Tahitian vanilla). Lumequoylacetone is found in herbs and spices. Lumequoylacetone C33H62O2 490.8442 490.474981228 (24Z)-tritriacont-24-ene-2,4-dione (24Z)-tritriacont-24-ene-2,4-dione CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10- PYQSSJXHPITMSX-KHPPLWFESA-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 logp 10.30 ALOGPS logs -7.58 ALOGPS solubility 1.30e-05 g/l ALOGPS logp 12.67 ChemAxon pka_strongest_acidic 8.06 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (24Z)-tritriacont-24-ene-2,4-dione ChemAxon average_mass 490.8442 ChemAxon mono_mass 490.474981228 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O ChemAxon formula C33H62O2 ChemAxon inchi InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10- ChemAxon inchikey PYQSSJXHPITMSX-KHPPLWFESA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 156.06 ChemAxon polarizability 67.79 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17550 Specdb::CMs 164341 Specdb::MsMs 90699 Specdb::MsMs 90700 Specdb::MsMs 90701 Specdb::MsMs 153921 Specdb::MsMs 153922 Specdb::MsMs 153923 Specdb::MsMs 2444878 Specdb::MsMs 2444879 Specdb::MsMs 2444880 Specdb::MsMs 2521618 Specdb::MsMs 2521619 Specdb::MsMs 2521620 HMDB35956 #<Reference:0x000055ce31d6d490> Herbs and Spices Unknown generic