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5-methyl thiopentyl isothiocyanate

Chemical Structure

General Material Information

Preferred name 5-methyl thiopentyl isothiocyanate
Trivial Name Berteroin
Short Description 5-(methylthio)pentyl isothiocyante
Formula C7 H13 N S2
CAS Number 4430-42-6
FEMA Number 4416
FDA UNII 0L0K74BW6T
Nikkaji Number J634.913G
MDL MFCD00210791
xLogP3-AA 3.30 (est)
NMR Predictor External link
JECFA Food Flavoring 1896 5-(methylthio)pentyl isothiocyante
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4430-42-6 ; 5-(METHYLTHIO)PENTYL ISOTHIOCYANATE
Synonyms
  • berteroin
  • 5-( methyl thio) pentyl isothiocyante
  • 5-( methylthio)pentyl isothiocyante
  • 5-methylthiopentyl isothiocyanate
  • pentane, 1-isothiocyanato-5-(methylthio)-
  • pentane,1-isothiocyanato-5-(methylthio)-
  • 1-iso thiocyanato-5-(methyl thio) pentane
  • 1-iso thiocyanato-5-(methylsulfanyl)pentane
  • 1-iso thiocyanato-5-(methylthio)pentane
  • 1-iso thiocyanato-5-methylsulfanylpentane
  • 5-iso thiocyanatopentyl methyl sulfide
  • iso thiocyanic acid 5-(methylthio)pentyl ester
  • 1-isothiocyanato-5-methylsulfanylpentane
  • Isothiocyanic acid, 5-(methylthio)pentyl ester
  • 1-Isothiocyanato-5-(methylthio)pentane
  • 5-(Methylthio)pentyl isothiocyante
  • 5-(Methylthio)pentyl isothiocyanate
  • (5-Isothiocyanatopentyl)(methyl)sulfane

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
CHEBI:View
HMDB (The Human Metabolome Database):HMDB31577
FooDB:FDB008199
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 175.31761169434
Specific gravity @ 20 °C
Pounds per Gallon 8.789 to 8.839
Refractive Index 1.542 to 1.548 @ 20 °C
Boiling Point 267 to 268°C @ 760 mm Hg
Boiling Point 131 to 133°C @ 4 mm Hg
Vapor Pressure 0.013 mmHg @ 25 °C
Flash Point TCC Value 115.56 °C TCC
logP (o/w) 2.932 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Refrigerate in tightly sealed containers.
Solubility
alcohol Yes
water, very slightly Yes
ether Yes
water, 79.78 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

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

Occurrences

Potential Uses

Applications
Flavoring purposes Horseradish, Radish, Wasabi

Safety Information

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
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 5-methyl thiopentyl 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: 2.0000020.00000
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: 1.000005.00000
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 1.000005.00000
snack foods: 1.000005.00000
soft candy: 2.0000020.00000
soups: 1.000005.00000
sugar substitutes: --
sweet sauces: --

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 :206037
National Institute of Allergy and Infectious Diseases:Data
1-isothiocyanato-5-methylsulfanylpentane
Chemidplus:0004430426