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4-methyl thiobutyl isothiocyanate
4-(methylthio)butyl thiocyante

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CAS Number: 4430-36-8Picture of molecule3D/inchi
Nikkaji Web:J682.484F
XlogP3-AA:3.00 (est)
Molecular Weight:161.29067000
Formula:C6 H11 N S2
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1892 4-(methylthio)butyl thiocyante
FEMA Number:4414 4-(methylthio)butyl thiocyante
FDA:No longer provide for the use of these seven synthetic flavoring substances
Physical Properties:
Appearance:pale yellow to red brown clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.08000 to 1.08600 @ 20.00 °C.
Pounds per Gallon - (est).: 8.997 to 9.047
Refractive Index:1.55100 to 1.55600 @ 20.00 °C.
Boiling Point: 250.00 to 251.00 °C. @ 760.00 mm Hg (est)
Boiling Point: 134.00 to 136.00 °C. @ 14.00 mm Hg
Vapor Pressure:0.034000 mmHg @ 25.00 °C. (est)
Flash Point: 221.00 °F. TCC ( 105.00 °C. )
logP (o/w): 2.672 (est)
Storage:store under nitrogen.
Storage:refrigerate in tightly sealed containers. store under nitrogen.
Soluble in:
 water, very slightly
 water, 243.9 mg/L @ 25 °C (est)
Insoluble in:
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
6-methyl thiohexyl isothiocyanate
5-methyl thiopentyl isothiocyanate
4-pentenyl isothiocyanate
2-phenethyl isothiocyanate
isopropyl isothiocyanate
radish isothiocyanate
Organoleptic Properties:
Odor Type: cabbage
cabbage radish
Odor Description:at 0.01 % in propylene glycol. cabbage radish
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
For experimental / research use only.
BOC Sciences
For experimental / research use only.
Erucin ≥98%
4-methyl thiobutyl isothiocyanate
Santa Cruz Biotechnology
For experimental / research use only.
Erucin ≥98%
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
Safety Information:
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
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:
flavoring agents
Recommendation for 4-methyl thiobutyl 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: --
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: 5.0000050.00000
condiments / relishes: 2.0000020.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 2.0000020.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: 0.500005.00000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: 0.500005.00000
soft candy: 2.0000020.00000
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :78160
National Institute of Allergy and Infectious Diseases:Data
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):78160
Pubchem (sid):135034927
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
HMDB (The Human Metabolome Database):HMDB33764
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
Occurrence (nature, food, other):note
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 brussel sprout
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 cabbage leaf
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 kohlrabi stem
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 butane, 1-isothiocyanato-4-(methylthio)-
4-(methyl thio) butyl isothiocyante
4-(methylthio)butyl isothiocyanate
4-(methylthio)butyl thiocyante
4-methylthiobutyl isothiocyanate
1-isothiocyanato-4-(methyl thio) butane
4-isothiocyanatobutyl methyl sulfide
Occurs in seeds of salad rocket
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