4-methyl thiobutyl isothiocyanate 4430-36-8

4-methyl thiobutyl isothiocyanate

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IUPAC name :

1-isothiocyanato-4-methylsulfanylbutane

InChI :

InChI=1/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChIKey :

IHQDGXUYTSZGOG-UHFFFAOYAE

SMILES :

CSCCCCN=C=S

cas number :	4430-36-8
fema number :	4414
jecfa number :	1892
molar refractivity :	48.20 ± 0.5 cm3
parachor :	376.5 ± 8.0 cm3
index of refraction :	1.530 ± 0.05
surface tension :	34.0 ± 7.0 dyne/cm
density :	1.03 ± 0.1 g/cm3
polarizability :	19.10 ± 0.5 10-24cm3
XlogP :	3.50
molecular weight :	161.2882400
formula :	C6 H11 N S2
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Nanjing :

ERUCIN

organoleptics :

odor strength :

high ,
recommend smelling in a 0.01 % solution or less

odor description :

cabbage radish

properties :

appearence :

pale yellow to red brown clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.08000 to 1.08600 @ 20.00 °C.

pounds per gallon - calc. :

8.997 to 9.047

refractive index :

1.55100 to 1.55600 @ 20.00 °C.

boiling point :

250.00 to 251.00 °C. @ 760.00 mm Hg

boiling point :

134.00 to 136.00 °C. @ 14.00 mm Hg

vapor pressure :

0.03400 mm/Hg @ 25.00 °C.

flash point :

221.00 °F. TCC ( 105.00 °C. )

storage :

refrigerate in tightly sealed containers. store under nitrogen.

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for 4-methyl thiobutyl isothiocyanate 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 : 23

average usual ppm

average maximum ppm

baked goods :

beverages(nonalcoholic) :

1.00000

10.00000

beverages(alcoholic) :

1.00000

10.00000

breakfast cereal :

cheese :

0.50000

5.00000

chewing gum :

5.00000

50.00000

condiments / relishes :

2.00000

20.00000

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

2.00000

20.00000

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

milk products :

nut products :

0.50000

5.00000

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

snack foods :

0.50000

5.00000

soft candy :

2.00000

20.00000

soups :

0.50000

5.00000

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

1-isothiocyanato-4-methylsulfanylbutane

chemidplus :

004430368

EPA Substance Registry Services :

4430-36-8

references :

1-isothiocyanato-4-methylsulfanylbutane

jecfa number :

1892

NIST Chemistry WebBook :

2472800717

pubchem :

655206

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	erucin
4-(	methyl thio) butyl isothiocyante
4-(	methylthio)butyl isothiocyante
1-iso	thiocyanato-4-(methyl thio) butane
1-iso	thiocyanato-4-(methylthio)butane
1-iso	thiocyanato-4-methylsulfanylbutane
soluble in :
	alcohol
	water, very slightly
insoluble in :
	water
natural occurrence in :
	broccoli
	brussel sprouts
	cabbage

information only - not sold by The Good Scents Company.

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