methyl isothiocyanate 556-61-6

methyl isothiocyanate

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IUPAC name :

methylimino-sulfanylidenemethane

InChI :

InChI=1/C2H3NS/c1-3-2-4/h1H3

InChIKey :

LGDSHSYDSCRFAB-UHFFFAOYAS

SMILES :

CN=C=S

cas number :	556-61-6
(EINECS) number :	209-132-5
beilstein number :	0605319
fema number :	4426
jecfa number :	1884
molar refractivity :	21.95 ± 0.5 cm3
parachor :	172.5 ± 8.0 cm3
index of refraction :	1.487 ± 0.05
surface tension :	26.3 ± 7.0 dyne/cm
density :	0.95 ± 0.1 g/cm3
polarizability :	8.70 ± 0.5 10-24cm3
XlogP :	1.90
molecular weight :	73.1169200
formula :	C2 H3 N S
BioActivity Analysis :	17388915
NMR Predictor :	Predict

export tariff code :

2930.90.5050

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

Methyl isothiocyanate
97%

organoleptics :

odor strength :

very high ,
recommend smelling in a 0.01 % solution or less

odor description :

pungent mustard

properties :

appearence :

colorless white to orange tan clear liquid to solid

assay :

96.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.93800 to 0.94200 @ 25.00 °C.

pounds per gallon - calc. :

7.805 to 7.838

refractive index :

1.49500 to 1.49900 @ 20.00 °C.

melting point :

34.00 to 36.00 °C. @ 760.00 mm Hg

boiling point :

117.00 to 118.00 °C. @ 760.00 mm Hg

vapor pressure :

3.54000 mm/Hg @ 25.00 °C.

flash point :

90.00 °F. TCC ( 32.22 °C. )

logP (o/w) :

0.94

safety :

most important hazard(s) :

T N - Toxic, Dangerous for the environment.

R 23/25 - Toxic by inhalation and if swallowed.
R 34 - Causes burns.
R 43 - May cause sensitisation by skin contact.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 01/02 - Keep locked up and out of the reach of children.
S 36/37 - Wear suitable protective clothing and gloves.
S 38 - In case of insufficient ventlation, wear suitable respiratory equipment.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.

Oral Toxicity(LD50) :

Oral-Rat   [sex: M]  175.00  mg/kg

Oral-Rat   [sex: F]  72.00  mg/kg

Oral-Mouse   [sex: M]  90.00  mg/kg

Oral-Mouse   [sex: F]  104.00  mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit 33.00 mg/kg

Skin-Rat 2780.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for methyl 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) :

beverages(alcoholic) :

breakfast cereal :

cheese :

chewing gum :

condiments / relishes :

confectionery froastings :

egg products :

fats / oils :

0.05000

0.25000

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

0.25000

2.00000

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.10000

0.50000

snack foods :

0.05000

0.25000

soft candy :

soups :

0.05000

0.25000

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

NLM Hazardous Substances Data Bank :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 2477

WGK Germany :

methylimino-sulfanylidenemethane

(EINECS) number :

209-132-5

RTECS :

PA9625000 for 556-61-6

chemidplus :

000556616

EPA Substance Registry Services :

556-61-6

references :

methylimino-sulfanylidenemethane

jecfa number :

1884

NIST Chemistry WebBook :

1871191530

pubchem :

154469

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	methyl mustard
	methyl mustard oil
	methylimino-sulfanylidenemethane
iso	thiocyanatomethane
iso	thiocyanic acid methyl ester
	trapex
	trapexide
	vorlex
soluble in :
	alcohol
	water, 7600 mg/L @ 20C
insoluble in :
	water
(odor and/or flavor) blends with :
	allyl sulfide
	benzyl mercaptan
	cyclopentyl mercaptan
	dimethyl sulfide
	furfuryl acetate
	furfuryl methyl sulfide
2-	furyl acetone
	green dioxolane
(Z)-3-	hexen-1-yl tiglate
3-	mercapto-2-pentanone
2-	methyl 5-(methyl thio) furan
	methyl phenyl disulfide
	methyl propyl disulfide
4-	methyl thiobutyl isothiocyanate
6-	methyl thiohexyl isothiocyanate
5-	methyl thiopentyl isothiocyanate
1-	penten-3-ol
4-	pentenyl isothiocyanate
2-	phenethyl isothiocyanate
	radish isothiocyanate
natural occurrence in :
	horesradish

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