ethyl isothiocyanate
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IUPAC name :isothiocyanatoethane
InChI :InChI=1/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChIKey :HBNYJWAFDZLWRS-UHFFFAOYAQ
SMILES :CCN=C=S
cas number :542-85-8
(EINECS) number :208-831-2
beilstein number :1737705
fema number :4420
jecfa number :1885
molar refractivity :26.56 ± 0.5 cm3
parachor :211.2 ± 8.0 cm3
index of refraction :1.485 ± 0.05
surface tension :27.1 ± 7.0 dyne/cm
density :0.94 ± 0.1 g/cm3
polarizability :10.52 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 87.1435000 (IUPAC)
formula :C3 H5 N S
BioActivity Analysis :122032
NMR Predictor :Predict
 
 
export tariff code :2930.90.5050
fda reg :unspecified

Suppliers :
Nanjing :Ethyl isothiocyanate
orders in chinese.
SAFC Global® :Ethyl isothiocyanate
97%

organoleptics :
odor strength :high ,
recommend smelling in a 0.01 % solution or less
odor description:
pungent mustard garlic

properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99700 to 1.00400 @ 25.00 °C.
pounds per gallon - calc. : 8.296 to 8.354
refractive index :1.51000 to 1.51500 @ 20.00 °C.
melting point : -6.00 to -4.00 °C. @ 760.00 mm Hg
boiling point : 130.00 to 132.00 °C. @ 760.00 mm Hg
vapor pressure :11.40000 mm/Hg @ 25.00 °C.
flash point : 89.00  °F.  TCC  ( 31.67 °C. )
logP (o/w) : 1.47

safety :
most important hazard(s) :T - Toxic.
  R 10 - Flammable.
R 23/24/25 - Toxic by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 01/02 - Keep locked up and out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 33 - Take precautionary measures against static discharge.
S 37 - Wear suitable gloves.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavoring agents
 
recommendation for ethyl isothiocyanate fragrance 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 ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : 0.100000.50000
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : 0.500005.00000
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.200001.00000
snack foods : 0.100000.50000
soft candy : --
soups : 0.100000.50000
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Env. Mutagen Info. Center :Search
EPA Chem. Sub. Inventory : Yes
WISER :UN 3286
 
WGK Germany :3
 
 
 
 
isothiocyanatoethane
(EINECS) number :208-831-2
RTECS :NX8590000 for cas# 542-85-8
chemidplus :000542858
EPA Substance Registry Services :542-85-8
dtp/nci :84212

references :
 
isothiocyanatoethane
jecfa number :1885
NIST Chemistry WebBook :4223134235
pubchem :154267

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl mustard oil
 ethyl thioisocyanate
isothiocyanatoethane
isothiocyanic acid ethyl ester

Similar Products:    note
 allyl isothiocyanate
 amyl isothiocyanate
isoamyl isothiocyanate
 benzyl isothiocyanate
3-buten-1-yl isothiocyanate
 butyl isothiocyanate
isobutyl isothiocyanate
sec-butyl isothiocyanate
5-hexen-1-yl isothiocyanate
 hexyl isothiocyanate
 methyl isothiocyanate
4-methyl thiobutyl isothiocyanate
6-methyl thiohexyl isothiocyanate
5-methyl thiopentyl isothiocyanate
4-pentenyl isothiocyanate
2-phenethyl isothiocyanate
isopropyl isothiocyanate
 radish isothiocyanate

soluble in :
 alcohol
 water, 7020 mg/L @ 25C

insoluble in :
 water

potential blenders :    note
 allyl sulfideFL
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
 dimethyl sulfideFL
 furfuryl acetateFL/FR
 furfuryl methyl sulfideFL
2-furyl acetoneFL
 green dioxolaneFR
(Z)-3-hexen-1-yl tiglateFL/FR
3-mercapto-2-pentanoneFL
2-methyl 5-(methyl thio) furanFL
 methyl phenyl disulfideFL
 methyl propyl disulfideFL
4-methyl thiobutyl isothiocyanateFL
6-methyl thiohexyl isothiocyanateFL
5-methyl thiopentyl isothiocyanateFL
1-penten-3-olFL/FR
4-pentenyl isothiocyanateFL
2-phenethyl isothiocyanateFL
 radish isothiocyanateFL

potential uses :
 wasabi

natural occurrence in :    note
 horseradish S

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