ethyl isothiocyanate 542-85-8

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 :

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 ppm

average maximum ppm

baked goods :

beverages(nonalcoholic) :

beverages(alcoholic) :

breakfast cereal :

cheese :

chewing gum :

condiments / relishes :

confectionery froastings :

egg products :

fats / oils :

0.10000

0.50000

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

0.50000

5.00000

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.20000

1.00000

snack foods :

0.10000

0.50000

soft candy :

soups :

0.10000

0.50000

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

Chemical Carcinogenesis Research Information System :

Env. Mutagen Info. Center :

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 3286

WGK Germany :

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
iso	thiocyanatoethane
iso	thiocyanic acid ethyl ester
Similar Products: note
	allyl isothiocyanate
	amyl isothiocyanate
iso	amyl isothiocyanate
	benzyl isothiocyanate
3-	buten-1-yl isothiocyanate
	butyl isothiocyanate
iso	butyl 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
iso	propyl isothiocyanate
	radish isothiocyanate
soluble in :
	alcohol
	water, 7020 mg/L @ 25C
insoluble in :
	water
potential blenders : note
	allyl sulfide	FL
	benzyl mercaptan	FL
	cyclopentyl mercaptan	FL
	dimethyl sulfide	FL
	furfuryl acetate	FL/FR
	furfuryl methyl sulfide	FL
2-	furyl acetone	FL
	green dioxolane	FR
(Z)-3-	hexen-1-yl tiglate	FL/FR
3-	mercapto-2-pentanone	FL
2-	methyl 5-(methyl thio) furan	FL
	methyl phenyl disulfide	FL
	methyl propyl disulfide	FL
4-	methyl thiobutyl isothiocyanate	FL
6-	methyl thiohexyl isothiocyanate	FL
5-	methyl thiopentyl isothiocyanate	FL
1-	penten-3-ol	FL/FR
4-	pentenyl isothiocyanate	FL
2-	phenethyl isothiocyanate	FL
	radish isothiocyanate	FL
potential uses :
	wasabi
natural occurrence in : note
	horseradish	S

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