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    General Material Information
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isopropyl isothiocyanate

Chemical Structure

General Material Information

Preferred name isopropyl isothiocyanate
Trivial Name Isopropyl isothiocyanate
Short Description 2-isothiocyanatopropane
Formula C4 H7 N S
CAS Number 2253-73-8
FEMA Number 4425
ECHA Number 218-851-3
FDA UNII 46561PKP9T
Nikkaji Number J33.556H
MDL MFCD00037830
xLogP3-AA 2.40 (est)
NMR Predictor External link
JECFA Food Flavoring 1888 isopropyl isothiocyanate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2253-73-8 ; ISOPROPYL ISOTHIOCYANATE
Synonyms
  • propan-2-isothiocyanate
  • propane, 2-isothiocyanato-
  • iso- propyl isothiocyanate
  • iso propyl mustard
  • iso propyl mustard oil
  • iso propylisothiocyanate
  • 2-iso thiocyanato-propane
  • 2-iso thiocyanatopropane
  • iso thiocyanic acid isopropyl ester
  • 2-isothiocyanatopropane
  • Isothiocyanic acid, isopropyl ester
  • 2-Propyl isothiocyanate
  • Putranjivin
  • Putranjivine
  • Isopropyl thioisocyanate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (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
CHEMBL:View
HMDB (The Human Metabolome Database):Search
FooDB:FDB009653
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 101.17179107666
Specific gravity @ 25 °C
Pounds per Gallon 7.88 to 7.947
Refractive Index 1.489 to 1.497 @ 20 °C
Boiling Point 136 to 138°C @ 760 mm Hg
Boiling Point 29 to 30°C @ 10 mm Hg
Vapor Pressure 7.583 mmHg @ 25 °C
Flash Point TCC Value 40 °C TCC
logP (o/w) 1.997 est
Solubility
alcohol Yes
water, very slightly Yes
water, 1508 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Alliaceous
pungent, mustard
General comment At 0.01 % in propylene glycol. pungent mustard
Flavor Type: Alliaceous
mustard
General comment Mustard

Occurrences

Potential Uses

Applications
Flavoring purposes Vegetable, Wasabi

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
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 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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 isopropyl 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
Click here to view publication 23
average usual ppmaverage maximum ppm
baked goods: 2.0000020.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: --
condiments / relishes: 10.0000050.00000
confectionery froastings: --
egg products: --
fats / oils: 1.0000010.00000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 1.0000010.00000
hard candy: --
imitation dairy: 1.0000010.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.500005.00000
milk products: --
nut products: --
other grains: 0.500005.00000
poultry: --
processed fruits: --
processed vegetables: 0.500005.00000
reconstituted vegetables: 0.500005.00000
seasonings / flavors: 5.0000050.00000
snack foods: 1.0000010.00000
soft candy: --
soups: 1.000005.00000
sugar substitutes: --
sweet sauces: --

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :75263
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1992
WGK Germany:3
2-isothiocyanatopropane
Chemidplus:0002253738