4-methyl thiobutyl isothiocyanate

General Material Information

Preferred name	4-methyl thiobutyl isothiocyanate
Trivial Name	Erucin
Short Description	4-(methylthio)butyl thiocyante
Formula	C6 H11 N S2
CAS Number	4430-36-8
FEMA Number	4414
FDA UNII	CTE370DL3U
Nikkaji Number	J682.484F
MDL	MFCD01656048
xLogP3-AA	3.00 (est)
NMR Predictor	External link
JECFA Food Flavoring	1892 4-(methylthio)butyl thiocyante
FDA Patent	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm	4430-36-8 ; 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE
Synonyms	butane, 1-isothiocyanato-4-(methylthio)- butane,1-isothiocyanato-4-(methylthio)- erucin 4-( methyl thio) butyl isothiocyante 4-( methylthio)butyl isothiocyanate 4-( methylthio)butyl thiocyante 4-methylthiobutyl isothiocyanate 1-iso thiocyanato-4-(methyl thio) butane 1-iso thiocyanato-4-(methylsulfanyl)butane 1-iso thiocyanato-4-(methylthio)butane 1-iso thiocyanato-4-methylsulfanylbutane 4-iso thiocyanatobutyl methyl sulfide (4-iso thiocyanatobutyl)(methyl)sulfane 1-isothiocyanato-4-methylsulfanylbutane Isothiocyanic acid, 4-(methylthio)butyl ester 1-Isothiocyanato-4-(methylthio)butane 4-(Methylthio)butyl isothiocyanate 4-(Methylsulfanyl)butyl isothiocyanate

(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):	HMDB33764
FooDB:	FDB011906
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View
Wikipedia:	View

Axsyn	BOC Sciences
Parchem	Santa Cruz Biotechnology

Material listed in food chemical codex	No
Molecular weight	161.29066467285
Specific gravity	@ 20 °C
Pounds per Gallon	8.997 to 9.047
Refractive Index	1.551 to 1.556 @ 20 °C
Boiling Point	250 to 251°C @ 760 mm Hg
Boiling Point	134 to 136°C @ 14 mm Hg
Vapor Pressure	0.034 mmHg @ 25 °C
Flash Point TCC Value	105 °C TCC
logP (o/w)	2.672 est
Storage notes	Store under nitrogen.
Solubility
alcohol	Yes
water, very slightly	Yes
water, 243.9 mg/L @ 25 °C (est)	Yes
water	No

Odor Type: Cabbage
cabbage, radish
General comment	At 0.01 % in propylene glycol. cabbage radish

Applications	flavoring agents
Flavoring purposes	Wasabi


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

Category:
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 ppm	average maximum ppm
baked goods:		-	-
beverages(nonalcoholic):		1.00000	10.00000
beverages(alcoholic):		1.00000	10.00000
breakfast cereal:		-	-
cheese:		0.50000	5.00000
chewing gum:		5.00000	50.00000
condiments / relishes:		2.00000	20.00000
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	-
fruit ices:		-	-
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		2.00000	20.00000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	-
milk products:		-	-
nut products:		0.50000	5.00000
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		-	-
snack foods:		0.50000	5.00000
soft candy:		2.00000	20.00000
soups:		0.50000	5.00000
sugar substitutes:		-	-
sweet sauces:		-	-

Chemical Carcinogenesis Research Information System:Search

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :78160

National Institute of Allergy and Infectious Diseases:Data

1-isothiocyanato-4-methylsulfanylbutane

Chemidplus:0004430368