1.0 2010-04-08 22:11:27 UTC 2019-11-26 03:10:42 UTC FDB014754 Erucoylacetone Constituent of the epicuticular waxes of Vanilla fragrans (vanilla) and Vanilla tahitensis (Tahitian vanilla). Erucoylacetone is found in herbs and spices. Erucoylacetone C25H46O2 378.6315 378.349780716 (16Z)-pentacos-16-ene-2,4-dione (16Z)-pentacos-16-ene-2,4-dione CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10- MDFRVEWZNNVTRI-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 8.75 ALOGPS logs -7.24 ALOGPS solubility 2.18e-05 g/l ALOGPS logp 9.11 ChemAxon pka_strongest_acidic 8.06 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (16Z)-pentacos-16-ene-2,4-dione ChemAxon average_mass 378.6315 ChemAxon mono_mass 378.349780716 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O ChemAxon formula C25H46O2 ChemAxon inchi InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10- ChemAxon inchikey MDFRVEWZNNVTRI-KHPPLWFESA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 119.25 ChemAxon polarizability 50.67 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10483 Specdb::CMs 150709 Specdb::MsMs 98238 Specdb::MsMs 98239 Specdb::MsMs 98240 Specdb::MsMs 163110 Specdb::MsMs 163111 Specdb::MsMs 163112 Specdb::MsMs 2424541 Specdb::MsMs 2424542 Specdb::MsMs 2424543 Specdb::MsMs 2515012 Specdb::MsMs 2515013 Specdb::MsMs 2515014 HMDB35951 #<Reference:0x000055ce320341d8> Herbs and Spices Unknown generic