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ethyl isothiocyanate
isothiocyanatoethane

Supplier Sponsors

Name:isothiocyanatoethane
CAS Number: 542-85-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:208-831-2
FDA UNII:3284MJ2T8P
Nikkaji Web:J33.544D
Beilstein Number:1737705
MDL:MFCD00004820
XlogP3:1.50 (est)
Molecular Weight:87.14485000
Formula:C3 H5 N S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1885 ethyl isothiocyanate
FEMA Number:4420 ethyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):542-85-8 ; ETHYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.99700 to 1.00400 @ 25.00 °C.
Pounds per Gallon - (est).: 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:11.450000 mmHg @ 25.00 °C. (est)
Flash Point: 89.00 °F. TCC ( 31.67 °C. )
logP (o/w): 1.470
Soluble in:
 alcohol
 water, 7022 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items: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
 
Organoleptic Properties:
Odor Type: pungent
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
pungent mustard garlic
Odor Description:at 0.01 % in propylene glycol. pungent mustard garlic
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Ethyl Isothiocyanate
DeLong Chemicals America
Ethyl isothiocyanate, Kosher
EMD Millipore
For experimental / research use only.
Ethyl Isothiocyanate
Penta International
ETHYL ISOTHIOCYANATE
Santa Cruz Biotechnology
For experimental / research use only.
Ethyl isothiocyanate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Ethyl Isothiocyanate 97%
TCI AMERICA
For experimental / research use only.
Ethyl Isothiocyanate >97.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
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.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for ethyl 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 Flavor Ingredient Library
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 Substance Registry Services (TSCA):542-85-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10966
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3286
WGK Germany:3
isothiocyanatoethane
Chemidplus:0000542858
RTECS:NX8590000 for cas# 542-85-8
 
References:
 isothiocyanatoethane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):10966
Pubchem (sid):134976505
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):Search
FooDB:FDB009395
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
fruity
furfuryl acetate
FL/FR
green
(Z)-3-
hexen-1-yl tiglate
FL/FR
1-
penten-3-ol
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
dimethyl sulfide
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
2-
phenethyl isothiocyanate
FL/FR
For Flavor
No flavor group found for these
4-
methyl thiobutyl isothiocyanate
FL
6-
methyl thiohexyl isothiocyanate
FL
5-
methyl thiopentyl isothiocyanate
FL
4-
pentenyl isothiocyanate
FL
2-
phenethyl isothiocyanate
FL/FR
alliaceous
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
truffle sulfide
FL
burnt
methyl phenyl disulfide
FL
estery
furfuryl acetate
FL/FR
green
2-
furyl acetone
FL
(Z)-3-
hexen-1-yl tiglate
FL/FR
1-
penten-3-ol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methyl propyl disulfide
FL
spicy
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
dimethyl sulfide
FL/FR
furfuryl methyl sulfide
FL
vegetable
radish isothiocyanate
FL
 
Potential Uses:
FLhorseradish
FLmustard
FLradish
FLwasabi
 
Occurrence (nature, food, other):note
 horseradish root
Search Trop Picture
 mustard
Search PMC Picture
 
Synonyms:
1,1'-dichlorodimethyl ether
 ethane, isothiocyanato-
 ethyl mustard oil
 ethyl thioisocyanate
 ethylisothiocyanate
isothiocyanato-ethane
isothiocyanatoethane
isothiocyanic acid ethyl ester
isothiocyanic acid, ethyl ester
 
 
Notes:
None found
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