1.0 2010-04-08 22:12:26 UTC 2019-11-26 03:13:14 UTC FDB016432 Tsibulin 1 Phytoalexin from onion (Allium cepa) bulbs. Tsibulin 1 is found in garden onion and onion-family vegetables. 4-octylcyclopentane-1,3-dione Tsibulin 1 C13H22O2 210.3126 210.161979948 4-octylcyclopentane-1,3-dione 4-octylcyclopentane-1,3-dione 126624-26-8 CCCCCCCCC1CC(=O)CC1=O InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3 SKPOJVSKGJMOJV-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 homomonocyclic compounds Cyclic ketones Hydrocarbon derivatives Organic oxides 1,3-diketone Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Ketone Organic oxide logp 4.01 ALOGPS logs -3.53 ALOGPS solubility 6.21e-02 g/l ALOGPS logp 4.03 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 4-octylcyclopentane-1,3-dione ChemAxon average_mass 210.3126 ChemAxon mono_mass 210.161979948 ChemAxon smiles CCCCCCCCC1CC(=O)CC1=O ChemAxon formula C13H22O2 ChemAxon inchi InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3 ChemAxon inchikey SKPOJVSKGJMOJV-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 61.12 ChemAxon polarizability 25.77 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13100 Specdb::CMs 163834 Specdb::MsIr 7534 Specdb::MsIr 7535 Specdb::MsMs 43383 Specdb::MsMs 43384 Specdb::MsMs 43385 Specdb::MsMs 174123 Specdb::MsMs 174124 Specdb::MsMs 174125 Specdb::MsMs 2336149 Specdb::MsMs 2336150 Specdb::MsMs 2336151 Specdb::MsMs 2629487 Specdb::MsMs 2629488 Specdb::MsMs 2629489 HMDB37390 #<Reference:0x000055ce304bfab0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875