EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

isopropyl isothiocyanate
2-isothiocyanatopropane

Supplier Sponsors

Name:2-isothiocyanatopropane
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
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: ISOPROPYL ISOTHIOCYANATE
 
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 mm/Hg @ 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
 
Organoleptic Properties:
Odor Type: alliaceous
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
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).
 
Cosmetic Information:
None found
 
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)
 
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
 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
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
 
References:
 2-isothiocyanatopropane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):75263
Pubchem (sid):135031564
Pherobase:View
 
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 Everything Added to Food in the United States (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
 
Potential Blenders and core components note
For Odor
alliaceous
propyl mercaptan
FL/FR
cheesy
S-(
methyl thio) butyrate
FL/FR
coffee
coffee difuran
FL/FR
fruity
furfuryl acetate
FL/FR
green
(Z)-2-
penten-1-ol
FL/FR
1-
penten-3-ol
FL/FR
nutty
2,4,5-
trimethyl oxazole
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
methyl mercaptan
FL/FR
2-
phenethyl isothiocyanate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
For Flavor
No flavor group found for these
allyl alcohol
FL
iso
butyl mercaptan
FL
diethyl trisulfide
FL
ethyl isothiocyanate
FL
mercaptoacetaldehyde
FL
methyl isothiocyanate
FL
4-(
methyl thio) butanol
FL
2-(
methyl thio) methyl-2-butenal
FL
4-
methyl thiobutyl isothiocyanate
FL
5-
methyl thiopentyl isothiocyanate
FL
2-
methyl-5-methoxythiazole
FL
4-
pentenyl isothiocyanate
FL
2-
phenethyl isothiocyanate
FL/FR
iso
propyl disulfide
FL
propyl mercaptan
FL/FR
tetrahydrothiophene
FL
S-
tropical 2-thiobutyrate
FL/FR
acetic
acetic
formic acid
FL
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
white
mustard seed oil
FL
truffle sulfide
FL
burnt
2-
methoxypyridine
FL
2,4,5-
trimethyl oxazole
FL/FR
coffee
coffee difuran
FL/FR
methyl furfuryl thiol
FL
estery
furfuryl acetate
FL/FR
fruity
methionyl butyrate
FL
green
(Z)-2-
penten-1-ol
FL/FR
1-
penten-3-ol
FL/FR
meaty
2-
methyl 3-(methyl thio) furan
FL
pyrazinyl ethane thiol
FL
mustard
allyl isothiocyanate
FL
furfuryl methyl ether
FL
mustard flavor
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
S-(
methyl thio) butyrate
FL/FR
onion
methyl propyl disulfide
FL
spicy
ethyl vinyl ketone
FL/FR
mustard seed oleoresin
FL
sulfurous
allyl sulfide
FL
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
ethyl methyl sulfide
FL
furfuryl methyl sulfide
FL
methyl 4-(methyl thio) butyrate
FL
methyl benzyl disulfide
FL
methyl mercaptan
FL/FR
1-(
methyl thio)-2-butanone
FL
vegetable
radish isothiocyanate
FL
wasabi
2-(
methyl thio) ethyl acetate
FL
 
Potential Uses:
FLvegetable
FLwasabi
 
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
 
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
 

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].
 
Notes:
None found
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