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
(EINECS) number :209-132-5
cas number :556-61-6
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
 
 
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 :No
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 : 36.00 °C. @ 760.00 mm Hg
boiling point : 117.00 to 118.00 °C. @ 760.00 mm Hg
logp : 0.94

safety :
most important hazard(s) : T N - Toxic, Dangerous for the environment.
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    
flash point ( Deg. F. ) : 90.00  °F.  TCC  ( 32.22 °C. )
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).
publication number : 23.
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : 0.050000.25000
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : 0.250002.00000
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.100000.50000
snack foods : 0.050000.25000
soft candy : --
soups : 0.050000.25000
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
 
 
 methylimino-sulfanylidenemethane
(EINECS) number :209-132-5
RTECS :PA9625000 for 556-61-6
chemidplus :000556616
EPA Substance Registry Services :556-61-6
NLM Chemical Carcinogenesis Research Information System :556-61-6
NLM Developmental and Reproductive Toxicity :556-61-6
NLM Env. Mutagen Info. Center :556-61-6
NLM GENetic TOXicology :556-61-6

references :
 methylimino-sulfanylidenemethane
jecfa number :1884
pubchem :154469
NIST Chemistry WebBook :1871191530

other :
synonyms :
 methyl isothiocyanate
 methyl mustard
 methyl mustard oil
isothiocyanatomethane
isothiocyanic 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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