S-tropical 2-thiobutyrate 42075-45-6

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 :

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 :

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 difuran	FL
	dimethyl disulfide	FL
	dimethyl sulfide	FL
	ethyl methyl sulfide	FL
	mercaptoacetaldehyde	FL
	methionyl butyrate	FL
	methyl 4-(methyl thio) butyrate	FL
	methyl benzyl disulfide	FL
	methyl mercaptan	FL
4-(	methyl thio) butanol	FL
S-(	methyl thio) butyrate	FL
2-(	methyl thio) methyl-2-butenal	FL
4-	methyl thiobutyl isothiocyanate	FL
5-	methyl thiopentyl isothiocyanate	FL
2-	methyl-5-methoxythiazole	FL
iso	propyl disulfide	FL
	propyl mercaptan	FL/FR
	pyrazinyl ethane thiol	FL
	tetrahydrothiophene	FL
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

information only - not sold by The Good Scents Company.

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