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

isobutyl isothiocyanate
1-isothiocyanato-2-methylpropane

Supplier Sponsors

CAS Number: 591-82-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-733-2
FDA UNII:A498ZC6Z4F
Nikkaji Web:J6.759H
Beilstein Number:1740371
MDL:MFCD00022062
XlogP3:2.80 (est)
Molecular Weight:115.19873000
Formula:C5 H9 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:1886 isobutyl isothiocyanate
FEMA Number:4424 isobutyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: ISOBUTYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:pale yellow to yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.93500 to 0.94500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.780 to 7.863
Refractive Index:1.49100 to 1.49900 @ 20.00 °C.
Boiling Point: 160.00 °C. @ 760.00 mm Hg
Boiling Point: 72.00 to 73.00 °C. @ 30.00 mm Hg
Vapor Pressure:4.730000 mm/Hg @ 25.00 °C.
Flash Point: 75.00 °F. TCC ( 23.89 °C. )
logP (o/w): 2.820
 moisture Sensitive.
Soluble in:
 alcohol
 water, 407.9 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
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
isopropyl isothiocyanate
radish isothiocyanate
 
Organoleptic Properties:
Odor Strength:very high ,
recommend smelling in a 0.01 % solution or less
Odor Description:green
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoButyl Isothiocyanate
Penta International
isoBUTYL ISOTHIOCYANATE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
isoButyl Isothiocyanate
Sigma-Aldrich: Aldrich
For experimental / research use only.
isoButyl Isothiocyanate
TCI AMERICA
For experimental / research use only.
isobutyl Isothiocyanate >97.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 34 - Causes burns.
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.
R 10 - Flammable.
 
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 isobutyl 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): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: 2.0000020.00000
condiments / relishes: 5.0000025.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 1.0000010.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: 0.500005.00000
other grains: 0.100000.50000
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.500002.50000
snack foods: 0.500005.00000
soft candy: 1.0000010.00000
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
Env. Mutagen Info. Center:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :68960
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1992
WGK Germany:3
1-isothiocyanato-2-methylpropane
Chemidplus:0000591822
RTECS:NX8780100 for cas# 591-82-2
 
References:
 1-isothiocyanato-2-methylpropane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):68960
Pubchem (sid):135028628
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
HMDB (The Human Metabolome Database):HMDB32345
FooDB:FDB009641
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dibutyl sulfide
FL/FR
floral
2-
phenyl-2-pentenal
FL/FR
fruity
furfuryl acetate
FL/FR
hexyl (E)-tiglate
FL/FR
green
(Z)-
leaf acetal
FL/FR
1-
penten-3-ol
FL/FR
musty
cocoa butenal
FL/FR
nutty
shoyu pyrazine
FL/FR
2,4,5-
trimethyl oxazole
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
cassis pentanone
FL/FR
dimethyl sulfide
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
3-(
methyl thio) hexanol
FL/FR
2-
phenethyl isothiocyanate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
allyl alcohol
FL
iso
butyl mercaptan
FL
ethyl isothiocyanate
FL
3-
hydroxypyruvic acid
FL
methyl isothiocyanate
FL
4-
methyl thiobutyl isothiocyanate
FL
6-
methyl thiohexyl isothiocyanate
FL
5-
methyl thiopentyl isothiocyanate
FL
4-
pentenyl isothiocyanate
FL
2-
phenethyl isothiocyanate
FL/FR
acetic
acetic
formic acid
FL
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
iso
propyl isothiocyanate
FL
burnt
methyl phenyl disulfide
FL
2,4,5-
trimethyl oxazole
FL/FR
estery
furfuryl acetate
FL/FR
green
cassis pentanone
FL/FR
cocoa butenal
FL/FR
dibutyl sulfide
FL/FR
2-
furyl acetone
FL
hexyl (E)-tiglate
FL/FR
(Z)-
leaf acetal
FL/FR
1-
penten-3-ol
FL/FR
2-
phenyl-2-pentenal
FL/FR
meaty
2-
methyl 3-(methyl thio) furan
FL
metallic
3-(
methyl thio) hexanol
FL/FR
mustard
allyl isothiocyanate
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
shoyu pyrazine
FL/FR
onion
methyl propyl disulfide
FL
spicy
benzyl isothiocyanate
FL
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
dimethyl sulfide
FL/FR
furfuryl methyl sulfide
FL
1-(
methyl thio)-2-butanone
FL
vegetable
methyl 3-(methyl thio) propionate
FL/FR
2-
octen-4-one
FL/FR
radish isothiocyanate
FL
 
Potential Uses:
FLhorseradish
FLmustard
 radish
FLwasabi
 
Occurrence (nature, food, other):note
 brassica oleracea
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 caper
Search Trop Picture
 garlic
Search Trop Picture
 garlic bulb
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Synonyms:
isobutyl mustard oil
isobutylisothiocyanate
2-methyl propyl isothiocyanate
2-methylpropanisothiocyanate
2-methylpropyl isothiocyanate
 propane, 1-isothiocyanato-2-methyl-
 propane,1-isothiocyanato-2-methyl-
1-isothiocyanato-2-methyl propane
1-isothiocyanato-2-methyl-propane
1-isothiocyanato-2-methylpropane
isothiocyanic acid isobutyl ester
isothiocyanic acid, isobutyl ester
 
 
Notes:
Used as a food additive [EAFUS]
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