1.0 2010-04-08 22:12:26 UTC 2019-11-26 03:13:14 UTC FDB016430 Tsibulin 2 Phytoalexin from Allium cepa bulbs (onion) infected with Botrytis cinerea. Tsibulin 2 is found in garden onion and onion-family vegetables. Tsibulin 2 C11H18O2 182.2594 182.13067982 4-hexylcyclopentane-1,3-dione 4-hexylcyclopentane-1,3-dione 126624-27-9 CCCCCCC1CC(=O)CC1=O InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 XVMHOOYMJFUEQW-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 3.08 ALOGPS logs -2.46 ALOGPS solubility 6.37e-01 g/l ALOGPS logp 3.14 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 4-hexylcyclopentane-1,3-dione ChemAxon average_mass 182.2594 ChemAxon mono_mass 182.13067982 ChemAxon smiles CCCCCCC1CC(=O)CC1=O ChemAxon formula C11H18O2 ChemAxon inchi InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 ChemAxon inchikey XVMHOOYMJFUEQW-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 51.92 ChemAxon polarizability 21.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7530 Specdb::MsIr 7531 Specdb::CMs 14085 Specdb::CMs 155425 Specdb::MsMs 60990 Specdb::MsMs 60991 Specdb::MsMs 60992 Specdb::MsMs 117441 Specdb::MsMs 117442 Specdb::MsMs 117443 Specdb::MsMs 2682159 Specdb::MsMs 2682160 Specdb::MsMs 2682161 Specdb::MsMs 3026913 Specdb::MsMs 3026914 Specdb::MsMs 3026915 HMDB37388 #<Reference:0x000055ce30235cb8> 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