1.0 2010-04-08 22:14:07 UTC 2019-11-26 03:17:03 UTC FDB019070 Hexanethioic acid S-propyl ester Present in leek oil. Hexanethioic acid S-propyl ester is found in onion-family vegetables. C9H18OS 174.304 174.107835888 1-(propylsulfanyl)hexan-1-one 1-(propylsulfanyl)hexan-1-one 2432-78-2 CCCCCC(=O)SCCC InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 XWEXGRZJPGGXCY-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Fatty acyl thioesters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Thioesters Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 3.81 ALOGPS logs -3.50 ALOGPS solubility 5.50e-02 g/l ALOGPS logp 3.49 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 1-(propylsulfanyl)hexan-1-one ChemAxon average_mass 174.304 ChemAxon mono_mass 174.107835888 ChemAxon smiles CCCCCC(=O)SCCC ChemAxon formula C9H18OS ChemAxon inchi InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 ChemAxon inchikey XWEXGRZJPGGXCY-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 51.46 ChemAxon polarizability 21.16 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98157 Specdb::MsMs 98158 Specdb::MsMs 98159 Specdb::MsMs 163017 Specdb::MsMs 163018 Specdb::MsMs 163019 Specdb::MsMs 2739247 Specdb::MsMs 2739248 Specdb::MsMs 2739249 Specdb::MsMs 2970054 Specdb::MsMs 2970055 Specdb::MsMs 2970056 Specdb::MsIr 8172 Specdb::MsIr 8173 Specdb::CMs 17328 Specdb::CMs 131347 Specdb::CMs 139081 HMDB39466 #<Reference:0x000055ce31f8a4d0> 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