1.0 2011-03-30 21:42:03 UTC 2015-07-21 06:55:51 UTC FDB021763 Methional diethyl acetal Flavouring ingredient [CCD] 1,1-Diethoxy-3-(methylthio)propane 3-(methylthio)Propanal, 9ci 3-(Methylthio)propanal, 9CI; Di-Et acetal Di-et acetal C8H18O2S 178.29 178.102750994 1,1-diethoxy-3-(methylsulfanyl)propane 1,1-diethoxy-3-(methylsulfanyl)propane 16630-61-8 CCOC(CCSC)OCC InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3 FKAZTVDSOBDTFU-UHFFFAOYSA-N belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Acetals Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Sulfenyl compounds Acetal Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Organosulfur compound Sulfenyl compound Thioether logp 2.30 ALOGPS logs -2.25 ALOGPS solubility 1.00e+00 g/l ALOGPS logp 2.34 ChemAxon pka_strongest_basic -4 ChemAxon iupac 1,1-diethoxy-3-(methylsulfanyl)propane ChemAxon average_mass 178.29 ChemAxon mono_mass 178.102750994 ChemAxon smiles CCOC(CCSC)OCC ChemAxon formula C8H18O2S ChemAxon inchi InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3 ChemAxon inchikey FKAZTVDSOBDTFU-UHFFFAOYSA-N ChemAxon polar_surface_area 18.46 ChemAxon refractivity 49.71 ChemAxon polarizability 20.97 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9340 Specdb::MsIr 9341 Specdb::CMs 25923 Specdb::CMs 170493 Specdb::MsMs 108531 Specdb::MsMs 108532 Specdb::MsMs 108533 Specdb::MsMs 175776 Specdb::MsMs 175777 Specdb::MsMs 175778 Specdb::MsMs 2282107 Specdb::MsMs 2282108 Specdb::MsMs 2282109 Specdb::MsMs 3086308 Specdb::MsMs 3086309 Specdb::MsMs 3086310 HMDB41608 #<Reference:0x000055ce32fe8368> cabbage pungent