1.0 2010-04-08 22:14:49 UTC 2019-11-26 03:18:32 UTC FDB020145 Ethyl 3-(methylthio)propanoate Isolated from pineapple (Ananas comosus), melon, passion fruit and other fruitsand is) also present in alcoholic beverages and Parmesan cheese. Flavouring ingredient. Ethyl 3-(methylthio)propanoate is found in many foods, some of which are milk and milk products, pineapple, fruits, and alcoholic beverages. 3-(Methylthio)propanoic acid ethyl ester 3-(Methylthio)propionic acid ethylester Ethyl 3-(methylsulfanyl)propanoate Ethyl 3-(methylthio)propanoate Ethyl 3-(methylthio)propionate Ethyl 3-methylmercaptopropionate Ethyl 3-methylthiopropanoate Ethyl beta -methylthiopropionate Ethyl beta-methylthiopropionate Ethyl methyl mercaptopropionate Ethyl methylthiopropanoate FEMA 3343 Propanoic acid, 3-(methylthio)-, ethyl ester Propionic acid, 3-(methylthio)-, ethyl ester C6H12O2S 148.223 148.055800318 ethyl 3-(methylsulfanyl)propanoate ethyl 3-(methylsulfanyl)propanoate 13327-56-5 CCOC(=O)CCSC InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 YSNWHRKJEKWJNY-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 carboxylic ester organosulfur compound logp 1.38 ALOGPS logs -1.45 ALOGPS solubility 5.30e+00 g/l ALOGPS logp 1.34 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl 3-(methylsulfanyl)propanoate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles CCOC(=O)CCSC ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 ChemAxon inchikey YSNWHRKJEKWJNY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 39.24 ChemAxon polarizability 16.38 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2439 Specdb::CMs 134280 Specdb::CMs 142014 Specdb::MsMs 54201 Specdb::MsMs 54202 Specdb::MsMs 54203 Specdb::MsMs 127254 Specdb::MsMs 127255 Specdb::MsMs 127256 Specdb::MsMs 2262088 Specdb::MsMs 2262089 Specdb::MsMs 2262090 Specdb::MsMs 3079629 Specdb::MsMs 3079630 Specdb::MsMs 3079631 Specdb::NmrOneD 40282 Specdb::NmrOneD 40283 Specdb::NmrOneD 40284 Specdb::NmrOneD 40285 Specdb::NmrOneD 40286 Specdb::NmrOneD 40287 Specdb::NmrOneD 40288 Specdb::NmrOneD 40289 Specdb::NmrOneD 40290 Specdb::NmrOneD 40291 Specdb::NmrOneD 40292 Specdb::NmrOneD 40293 Specdb::NmrOneD 40294 Specdb::NmrOneD 40295 Specdb::NmrOneD 40296 Specdb::NmrOneD 40297 Specdb::NmrOneD 40298 Specdb::NmrOneD 40299 Specdb::NmrOneD 40300 Specdb::NmrOneD 40301 Specdb::MsIr 8947 Specdb::MsIr 8948 HMDB40413 #<Reference:0x000055ce31f1b300> Alcoholic beverages Unknown generic Asian pear Type 1 specific Pyrus pyrifolia 3767 Fruits Unknown generic Milk and milk products Unknown generic Pineapple Type 1 specific Ananas comosus 4615 0.009 0.009 0.009 mg/100 g fruity metallic pineapple pulpy ripe sulfury tomato