S-tropical 2-thiobutyrate
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IUPAC name :S-methyl 2-methylbutanethioate
InChI :InChI=1/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
InChIKey :IAMIOPHEADLKFT-UHFFFAOYAJ
SMILES :CCC(C)C(=O)SC
cas number :42075-45-6
(EINECS) number :255-648-9
fema number :3708
jecfa number :486
molar refractivity :37.83 ± 0.3 cm3
parachor :323.9 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.950 ± 0.06 g/cm3
polarizability :14.99 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 132.2238800 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Endeavour :S-Methyl 2-methylthiobutyrate
99%
Frutarom :METHYL (2-METHYL)THIOBUTYRATE
≥99.00%, NI, Kosher
Odor:  Cheese, Fruity, Sweet, Vegetable
Suggested Uses: Cheese, Coffee, Dairy Products, Mango, Passion Fruit, Pineapple, Shellfish, Soft Fruits, Strawberry, Tropical Fruits
Givaudan :Methyl 2-Methylthiobutyrate
≥97.5%, NI, Kosher
Odor:  Cabbage,Sweet,Sulphur,Tropical Fruit,Brussel Sprouts
This chemical is effective in providing the sulfury top note to tropical fruit type flavours.
Treatt :S-Methyl 2-methylbutanethioate

organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  
sulfury sweet cabbage tropical brussel sprouts fruity

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 153.00 to 158.00 °C. @ 760.00 mm Hg
vapor pressure :2.67000 mm/Hg @ 25.00 °C.
vapor density :4.6 ( Air = 1 )
flash point : 109.00  °F.  TCC  ( 42.78 °C. )
logP (o/w) : 2.14

safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavoring agents
 
recommendation for S-tropical 2-thiobutyrate fragrance usage levels up to :
 not for fragrance use.
recommendation for S-tropical 2-thiobutyrate flavor usage levels up to :
  5.0000 ppm in the flavor.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
S-methyl 2-methylbutanethioate
(EINECS) number :255-648-9
chemidplus :042075456
EPA Substance Registry Services :42075-45-6

references :
Leffingwell :chirality
 
S-methyl 2-methylbutanethioate
jecfa number :486
pubchem :207257

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
S-methyl 2-(methyl thio) butyrate
S-methyl 2-(methylthio) butyrate
S-methyl 2-methyl (thiobutyrate)
S-methyl 2-methyl butane thioate
S-methyl 2-methyl butanethioate
S-methyl 2-methyl(thiobutyrate)
S-methyl 2-methylbutanethioate
2-methyl butane thioic acid S-methyl ester
2-methyl butanethioic acid S-methyl ester
S-methyl thio 2-methyl butyrate
2-methyl-1-methyl sulfanyl butan-1-one
S-methylthio 2-methyl butyrate

soluble in :
 alcohol
 fats

insoluble in :
 water

potential blenders :    note
 coffee difuranFL
 dimethyl disulfideFL
 dimethyl sulfideFL
 ethyl methyl sulfideFL
 mercaptoacetaldehydeFL
 methionyl butyrateFL
 methyl 4-(methyl thio) butyrateFL
 methyl benzyl disulfideFL
 methyl mercaptanFL
4-(methyl thio) butanolFL
S-(methyl thio) butyrateFL
2-(methyl thio) methyl-2-butenalFL
4-methyl thiobutyl isothiocyanateFL
5-methyl thiopentyl isothiocyanateFL
2-methyl-5-methoxythiazoleFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
 pyrazinyl ethane thiolFL
 tetrahydrothiopheneFL

potential uses :
 cheese
 coffee
 currant black currant
 dairy
 fruit tropical fruit
 lychee soapberry
 mango
 passion fruit
 pineapple
 shellfish
 strawberry
 violet

natural occurrence in :    note
 found in nature  

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