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radish isothiocyanate

Chemical Structure

General Material Information

Preferred name radish isothiocyanate
Trivial Name 3-Methylthiopropyl isothiocyanate
Short Description 3-methylthiopropyl isothiocyanate
Formula C5 H9 N S2
CAS Number 505-79-3
FEMA Number 3312
Flavis Number 12.03
ECHA Number 208-020-3
FDA UNII YTT13BN94Z
Nikkaji Number J182.259D
MDL MFCD00209521
COE Number 2326
xLogP3-AA 2.60 (est)
NMR Predictor External link
JECFA Food Flavoring 1564 3-methylthiopropyl isothiocyanate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 505-79-3 ; 3-METHYLTHIOPROPYL ISOTHIOCYANATE
Synonyms
  • 3-methyl mercaptopropyl isothiocyanate
  • 3-( methyl thio) propyl isothiocyanate
  • 3-methyl thiopropyl isothiocyanate
  • 3 methyl thiopropyl isothiocyanate
  • methyl-3 thiopropyl isothiocyanate
  • 3-( methylmercapto)propyl isothiocyanate
  • 3-methylmercaptopropyl isothiocyanate
  • 3-( methylthio) propyl isothiocyanate
  • 3-( methylthio)propyl isothiocyanate
  • 3-( methylthio)propylisothiocyanate
  • 3-methylthiopropanisothiocyanate
  • 3-methylthiopropyl isothiocyanate
  • propane, 1-isothiocyanato-3-(methylthio)-
  • 3-propylisothiocyanate
  • 1-iso thiocyanato-3-(methyl thio) propane
  • 1-iso thiocyanato-3-(methylsulfanyl)propane
  • 1-iso thiocyanato-3-(methylthio)propane
  • 1-iso thiocyanato-3-methylsulfanylpropane
  • iso thiocyanic acid 3-(methyl thio) propyl ester
  • iso thiocyanic acid 3-(methylthio)propyl ester
  • iso thiocyanic acid, 3-(methylthio)propyl ester
  • 1-isothiocyanato-3-methylsulfanylpropane
  • Isothiocyanic acid, 3-(methylthio)propyl ester
  • 1-Isothiocyanato-3-(methylthio)propane
  • 3-Methylthiopropyl isothiocyanate
  • Iberverin
  • 3-Methylsulfanylpropylisothiocyanate
  • 1-Isothiocyanato-3-(methylsulfanyl)propane

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Literature & References

1-isothiocyanato-3-methylsulfanylpropane
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:505-79-3
Pubchem (cid):62351
Pubchem (sid):135019889
Publications by Info
miscellaneous nitrogen derivatives

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB34370
FooDB:FDB012744
Export Tariff Code:2929.10.8090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 147.26373291016
Acid Value 1 max KOH/g
Vapor Pressure 0.045 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 2.349 est
Solubility
alcohol Yes
water, 739.9 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Rooty
earthy, vegetable, sulfurous, horseradish, radish, rooty, metallic, pungent
General comment At 0.01 % in propylene glycol. earthy vegetable sulfurous horseradish
Mosciano, Gerard P&F 18, No. 3, 53, (1993) Rooty, pungent, vegetative, sulfureous and horseradish-like
Flavor Type: Vegetable
vegetable, radish, sulfurous, earthy, metallic
Mosciano, Gerard P&F 18, No. 3, 53, (1993) At 5.00 ppm. Vegetative, radish-Iike with sulfureous, earthy and metallic nuances

Occurrences

Potential Uses

Applications
Flavoring purposes Cabbage, Garlic, Horseradish, Leek, Mustard, Onion, Radish

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Skin irritation (Category 2), H315
Eye irritation (Category 2A), H319
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H315 - Causes skin irritation
H319 - Causes serious eye irritation
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P337 + P313 - IF eye irritation persists: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
Oral/Parenteral Toxicity:
oral-rat LD50 [sex: M,F] 540 mg/kg
(Harper & Ginn, 1964)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for radish isothiocyanate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 11.10 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 52.00 (μg/capita/day)
Threshold of Concern:540 (μg/person/day)
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: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -4.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 85: Consideration of miscellaneous nitrogen-containing substances evaluated by JECFA (65th meeting)[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 38 (FGE.38)[1] 3-Butenyl isothiocyanate - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):505-79-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62351
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1-isothiocyanato-3-methylsulfanylpropane
Chemidplus:0000505793