isopropyl isothiocyanate
2-isothiocyanatopropane
 
Notes:
None found
  • BOC Sciences
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      Product(s):
      2253-73-8 isoPropyl Isothiocyanate
       
  • Penta International
    • Penta International Corporation
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      Product(s):
      09-55025 ISOPROPYL ISOTHIOCYANATE
       
  • TCI AMERICA
    • TCI AMERICA
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      Product(s):
      I0520 isopropyl Isothiocyanate >96.0%(GC)
       
Synonyms   Articles   Notes   Search
CAS Number: 2253-73-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 218-851-3
FDA UNII: 46561PKP9T
Nikkaji Web: J33.556H
MDL: MFCD00037830
XlogP3-AA: 2.40 (est)
Molecular Weight: 101.17179000
Formula: C4 H7 N S
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: 1888  isopropyl isothiocyanate
FEMA Number: 4425 isopropyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):2253-73-8 ; ISOPROPYL ISOTHIOCYANATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.94700 to 0.95500 @  25.00 °C.
Pounds per Gallon - (est).: 7.880 to  7.947
Refractive Index: 1.48900 to 1.49700 @  20.00 °C.
Boiling Point: 136.00 to  138.00 °C. @ 760.00 mm Hg
Boiling Point: 29.00 to  30.00 °C. @ 10.00 mm Hg
Vapor Pressure: 7.583000 mmHg @ 25.00 °C. (est)
Flash Point: 104.00 °F. TCC ( 40.00 °C. )
logP (o/w): 1.997 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 1508 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
ethyl 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
radish isothiocyanate
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Organoleptic Properties:
 
Odor Type: alliaceous
 
 pungent  mustard  
Odor Description:
at 0.01 % in propylene glycol. 
pungent mustard
 
 
Flavor Type: alliaceous
 
 mustard  
Taste Description:
mustard
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
isoPropyl Isothiocyanate
DeLong Chemicals America
Isopropyl isothiocyanate, Kosher
Penta International
ISOPROPYL ISOTHIOCYANATE
Santa Cruz Biotechnology
For experimental / research use only.
Isopropyl isothiocyanate
Sigma-Aldrich: Aldrich
For experimental / research use only.
isoPropyl Isothiocyanate 97%
TCI AMERICA
For experimental / research use only.
isopropyl Isothiocyanate >96.0%(GC)
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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
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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: --
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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
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References:
 2-isothiocyanatopropane
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 75263
Pubchem (sid): 135031564
Pherobase: View
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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
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Potential Blenders and core components note
 
For Odor
alliaceous
 propyl mercaptanFL/FR
cheesy
S-(methyl thio) butyrateFL/FR
coffee
 coffee difuranFL/FR
fruity
 furfuryl acetateFL/FR
green
(Z)-2-penten-1-olFL/FR
1-penten-3-olFL/FR
nutty
2,4,5-trimethyl oxazoleFL/FR
spicy
 ethyl vinyl ketoneFL/FR
 dimethyl disulfideFL/FR
 dimethyl sulfideFL/FR
2-methyl 5-(methyl thio) furanFL/FR
 methyl mercaptanFL/FR
2-phenethyl isothiocyanateFL/FR
S-tropical 2-thiobutyrateFL/FR
 
For Flavor
 
No flavor group found for these
 allyl alcoholFL
isobutyl mercaptanFL
 diethyl trisulfideFL
 ethyl isothiocyanateFL
 mercaptoacetaldehydeFL
 methyl isothiocyanateFL
4-(methyl thio) butanolFL
2-(methyl thio) methyl-2-butenalFL
4-methyl thiobutyl isothiocyanateFL
5-methyl thiopentyl isothiocyanateFL
2-methyl-5-methoxythiazoleFL
4-pentenyl isothiocyanateFL
2-phenethyl isothiocyanateFL/FR
isopropyl disulfideFL
 tetrahydrothiopheneFL
S-tropical 2-thiobutyrateFL/FR
acetic
 formic acidFL
alliaceous
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
3-mercapto-2-pentanoneFL
2-methyl thioacetaldehydeFL
white mustard seed oilFL
 propyl mercaptanFL/FR
 truffle sulfideFL
burnt
2-methoxypyridineFL
2,4,5-trimethyl oxazoleFL/FR
coffee
 coffee difuranFL/FR
 methyl furfuryl thiolFL
estery
 furfuryl acetateFL/FR
fruity
 methionyl butyrateFL
green
(Z)-2-penten-1-olFL/FR
1-penten-3-olFL/FR
meaty
2-methyl 3-(methyl thio) furanFL
 pyrazinyl ethane thiolFL
mustard
 allyl isothiocyanateFL
 furfuryl methyl etherFL
 mustard flavorFL
musty
2-methyl 5-(methyl thio) furanFL/FR
S-(methyl thio) butyrateFL/FR
onion
 methyl propyl disulfideFL
spicy
 ethyl vinyl ketoneFL/FR
 mustard seed oleoresinFL
sulfurous
 allyl sulfideFL
 dimethyl disulfideFL/FR
 dimethyl sulfideFL/FR
 ethyl methyl sulfideFL
 furfuryl methyl sulfideFL
 methyl 4-(methyl thio) butyrateFL
 methyl benzyl disulfideFL
 methyl mercaptanFL/FR
1-(methyl thio)-2-butanoneFL
vegetable
 radish isothiocyanateFL
wasabi
2-(methyl thio) ethyl acetateFL
 
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Potential Uses:
 vegetableFL
 wasabiFL
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Occurrence (nature, food, other): note
 brussel sprout
Search Trop  Picture
 brussel sprout plant
Search Trop  Picture
 cabbage chinese cabbage
Search  PMC Picture
 horseradish japanese horseradish
Search Trop  Picture
 horseradish plant
Search Trop  Picture
 mustard greens plant
Search Trop  Picture
 wasabi
Search Trop  Picture
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Synonyms:
 propan-2-isothiocyanate
 propane, 2-isothiocyanato-
iso-propyl isothiocyanate
isopropyl mustard
isopropyl mustard oil
isopropylisothiocyanate
2-isothiocyanato-propane
2-isothiocyanatopropane
isothiocyanic acid isopropyl ester
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Articles:
PubMed: Antimutagenic thio compounds from Sisymbrium officinale.
PubMed: Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori.
PubMed: Carbene-mediated transformations of 1-(benzylideneamino)benzimidazoles.
PubMed: Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity.
PubMed: Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.)
PubMed: Delineation of the intimate details of the backbone conformation of pyridine nucleotide coenzymes in aqueous solution.
PubMed: [Concerning the gas chromatographic determination of amphetamine as (1-phenyl-isopropyl)-isothiocyanate].
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