1.0 2010-04-08 22:08:03 UTC 2019-11-26 03:02:33 UTC FDB008380 3-(Methylthio)propyl acetate Found in apple, melon, pineapple, beer, whisky and wine. Flavouring agent 1-Propanol, 3-(methylthio)-, acetate 3-(Methylthio)propyl acetate FEMA 3883 Methionol acetate C6H12O2S 148.223 148.055800318 3-(methylsulfanyl)propyl acetate 3-(methylsulfanyl)propyl acetate 16630-55-0 CSCCCOC(C)=O InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 LPZQTNIAYMRVMF-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Dialkylthioether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether acetate ester methyl sulfide logp 1.27 ALOGPS logs -1.64 ALOGPS solubility 3.44e+00 g/l ALOGPS logp 0.93 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)propyl acetate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles CSCCCOC(C)=O ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 ChemAxon inchikey LPZQTNIAYMRVMF-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 39.25 ChemAxon polarizability 16.52 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12116 Specdb::MsMs 12117 Specdb::MsMs 12118 Specdb::MsMs 18788 Specdb::MsMs 18789 Specdb::MsMs 18790 Specdb::MsMs 2740900 Specdb::MsMs 2740901 Specdb::MsMs 2740902 Specdb::MsMs 2938197 Specdb::MsMs 2938198 Specdb::MsMs 2938199 Specdb::CMs 16845 Specdb::CMs 164654 Specdb::MsIr 4879 Specdb::MsIr 4880 Specdb::NmrOneD 19762 Specdb::NmrOneD 19763 Specdb::NmrOneD 19764 Specdb::NmrOneD 19765 Specdb::NmrOneD 19766 Specdb::NmrOneD 19767 Specdb::NmrOneD 19768 Specdb::NmrOneD 19769 Specdb::NmrOneD 19770 Specdb::NmrOneD 19771 Specdb::NmrOneD 19772 Specdb::NmrOneD 19773 Specdb::NmrOneD 19774 Specdb::NmrOneD 19775 Specdb::NmrOneD 19776 Specdb::NmrOneD 19777 Specdb::NmrOneD 19778 Specdb::NmrOneD 19779 Specdb::NmrOneD 19780 Specdb::NmrOneD 19781 HMDB31717 #<Reference:0x000055ce3260d6e0> Alcoholic beverages Unknown generic Asian pear Type 1 specific Pyrus pyrifolia 3767 Fruits Unknown generic Pomes Unknown generic ester fatty