methyl 2-(methyl thio) acetate
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IUPAC name :methyl 2-methylsulfanylacetate
InChI :InChI=1/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChIKey :HZYCAKGEXXKCDM-UHFFFAOYAW
SMILES :COC(=O)CSC
cas number :16630-66-3
(EINECS) number :240-683-4
beilstein number :1902431
fema number :4003
coe number :11525
jecfa number :1691
fl. number :12.146
molar refractivity :30.35 ± 0.3 cm3
parachor :266.6 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :32.1 ± 3.0 dyne/cm
density :1.072 ± 0.06 g/cm3
polarizability :12.03 ± 0.5 10-24cm3
XlogP : 0.70
molecular weight : 120.1701200 (IUPAC)
formula :C4 H8 O2 S
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified
Suppliers :
Endeavour :Methyl (methylthio)acetate
98%
Penta :methyl (methylthio) acetate
SAFC Global® :Methyl (methylthio)acetate
≥98%
Treatt :Methyl (methylthio) acetate
Odor:  sweet, fruty, tropical
organoleptics :
odor type :nutty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		cooked potato roasted nut fruity tropical
properties :
appearence :colorless to yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.10500 to 1.11500 @ 20.00 °C.
pounds per gallon - calc. : 9.205 to 9.289
refractive index :1.46400 to 1.46600 @ 20.00 °C.
boiling point : 49.00 to 51.00 °C. @ 12.00 mm Hg
boiling point : 144.00 to 145.00 °C. @ 760.00 mm Hg
vapor pressure :2.77000 mm/Hg @ 25.00 °C.
flash point : 136.00  °F.  TCC  ( 57.78 °C. )
logP (o/w) : 0.82
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for methyl 2-(methyl thio) acetate fragrance usage levels up to :
 not for fragrance use.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 20
 average usual ppmaverage maximum ppm
baked goods : 4.000008.00000
beverages(nonalcoholic) : 2.000004.00000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : 8.0000016.00000
condiments / relishes : 2.000004.00000
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 2.000004.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : 2.000004.00000
hard candy : 4.000008.00000
imitation dairy : 2.000004.00000
instant coffee / tea : --
jams / jellies : --
meat products : 2.000004.00000
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : 2.000004.00000
soft candy : 2.000004.00000
soups : 2.000004.00000
sugar substitutes : --
sweet sauces : --
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
methyl 2-methylsulfanylacetate
(EINECS) number :240-683-4
chemidplus :016630663
EPA Substance Registry Services :16630-66-3
references :
 
methyl 2-methylsulfanylacetate
fl. number :12.146
jecfa number :1691
NIST Chemistry WebBook :962196456
pubchem :662382
Flavornet :16630-66-3
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 methyl (methyl thio) acetate
 methyl (methylthio) acetate
 methyl 2-(methylthio) acetate
 methyl 2-methyl sulfanyl acetate
 methyl 2-methylsulfanylacetate
(methyl thio) acetic acid methyl ester
 methyl-2-(methyl thio) acetate
 methyl-2-(methylthio) acetate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetyl pyrrolineFL
2-acetyl-3-ethyl pyrazineFL
2-acetyl-3-methyl pyrazineFL/FR
 cocoa hexenalFL/FR
 cocoa pyrazineFL/FR
3,6-cocoa pyrazineFL
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazineFL
 dimethyl dihydrocyclopentapyrazineFL
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
2,5-dimethyl thiazoleFL
4,5-dimethyl thiazoleFL
2-ethoxythiazoleFL
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL/FR
2-ethyl-6-methyl pyrazineFL
 filbert heptenoneFL/FR
 furfuryl thioacetateFL
 green pea pyrazineFL
2-heptyl furanFL
3-mercapto-2-pentanoneFL
 methionalFL
2-methoxy-3-propyl pyrazineFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
dextro,laevo-3-(methyl thio) butanoneFL
 nutty pyrazineFL/FR
 nutty quinoxalineFL/FR
 potato butanoneFL
 potato butyraldehydeFL
2-propionyl-2-thiazolineFL
 propylene glycol acetone ketalFL
 sulfuryl butyrateFL/FR
 sulfuryl decanoateFL/FR
 sulfuryl formateFL
 sulfuryl hexanoateFL/FR
 sulfuryl isobutyrateFL/FR
 sulfuryl octanoateFL/FR
 sulfuryl propionateFL/FR
potential uses :
 fruit
 kiwi
 melon
 nut
 papaya
 pineapple
natural occurrence in :    note
 kiwi S
 melon  
 papaya  
 pineapple  

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