1.0 2010-04-08 22:08:59 UTC 2025-11-18 23:18:47 UTC FDB010144 Propyl propane thiosulfonate It is used as a food additive . Dipropyl thiosulfonate Propyl propanethiosulfonate C11H16O5 228.2417 228.099773622 1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate 1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate 1113-13-9 COC(=O)C(C1CCCC(=O)C1)C(=O)OC InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3 XRRVFMYYAGGSJO-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Dicarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Aliphatic homomonocyclic compounds 1,3-dicarbonyl compounds Cyclic ketones Hydrocarbon derivatives Methyl esters Organic oxides 1,3-dicarbonyl compound Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Hydrocarbon derivative Ketone Methyl ester Organic oxide Organic oxygen compound Organooxygen compound logp 0.53 ALOGPS logs -1.37 ALOGPS solubility 9.77e+00 g/l ALOGPS logp 0.93 ChemAxon pka_strongest_acidic 16.04 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate ChemAxon average_mass 228.2417 ChemAxon mono_mass 228.099773622 ChemAxon smiles COC(=O)C(C1CCCC(=O)C1)C(=O)OC ChemAxon formula C11H16O5 ChemAxon inchi InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3 ChemAxon inchikey XRRVFMYYAGGSJO-UHFFFAOYSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 54.89 ChemAxon polarizability 22.93 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 113738 Specdb::NmrOneD 113739 Specdb::NmrOneD 113740 Specdb::NmrOneD 113741 Specdb::NmrOneD 113742 Specdb::NmrOneD 113743 Specdb::NmrOneD 113744 Specdb::NmrOneD 113745 Specdb::NmrOneD 113746 Specdb::NmrOneD 113747 Specdb::NmrOneD 113748 Specdb::NmrOneD 113749 Specdb::NmrOneD 113750 Specdb::NmrOneD 113751 Specdb::NmrOneD 113752 Specdb::NmrOneD 113753 Specdb::NmrOneD 113754 Specdb::NmrOneD 113755 Specdb::NmrOneD 113756 Specdb::NmrOneD 113757 Specdb::CMs 9374 Specdb::CMs 164129 Specdb::MsMs 286687 Specdb::MsMs 286688 Specdb::MsMs 286689 Specdb::MsMs 325339 Specdb::MsMs 325340 Specdb::MsMs 325341 Specdb::MsMs 2396277 Specdb::MsMs 2396278 Specdb::MsMs 2396279 Specdb::MsMs 2541950 Specdb::MsMs 2541951 Specdb::MsMs 2541952 HMDB32496 #<Reference:0x000055ce325d17f8> Garden onion Type 1 specific Allium cepa 4679 alliaceous roasted