Preferred name | allyl isothiocyanate |
Trivial Name | Allyl isothiocyanate |
Short Description | 2-propenyl isothiocyanate |
Formula | C4 H5 N S |
CAS Number | 57-06-7 |
Deleted CAS Number | 107231-30-1 |
FEMA Number | 2034 |
Flavis Number | 12.025 |
ECHA Number | 200-309-2 |
FDA UNII | BN34FX42G3 |
Nikkaji Number | J1.165G |
Beilstein Number | 0773748 |
MDL | MFCD00004822 |
COE Number | 2110 |
xLogP3-AA | 2.40 (est) |
Bio Activity Summary | External link |
NMR Predictor | External link |
JECFA Food Flavoring | 1560 allyl isothiocyanate |
FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
FDA Mainterm | 57-06-7 ; ALLYL ISOTHIOCYANATE |
Synonyms |
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Google Patents | Start search |
Perfumer & Flavorists | Start search |
EU Patents | Start search |
PubMeb | Start search |
NCBI | Start search |
3-isothiocyanatoprop-1-ene | |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 57-06-7 |
Pubchem (cid): | 5971 |
Pubchem (sid): | 134970695 |
Flavornet: | 57-06-7 |
Pherobase: | View |
(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 |
CHEMBL: | View |
KEGG (GenomeNet): | C19317 |
HMDB (The Human Metabolome Database): | HMDB05843 |
FooDB: | FDB012440 |
Export Tariff Code: | 2930.90.5050 |
FDA Listing of Food Additive Status: | View |
VCF-Online: | VCF Volatile Compounds in Food |
ChemSpider: | View |
Wikipedia: | View |
Formulations/Preparations: grades: technical. fcc; 93% purity minimum; in 1972 a food grade was available, 93% purity minimum |
Material listed in food chemical codex | Yes |
Molecular weight | 99.155853271484 |
Specific gravity | @ 25 °C |
Pounds per Gallon | 8.363 to 8.612 |
Specific gravity | @ 25 °C |
Pounds per Gallon | 8.429 to 8.487 |
Refractive Index | 1.515 to 1.54 @ 20 °C |
Melting Point | -102.5 to -101°C @ 760 mm Hg |
Boiling Point | 150 to 152°C @ 760 mm Hg |
Boiling Point | 73 to 74°C @ 50 mm Hg |
Acid Value | 1 max KOH/g |
Vapor Pressure | 3.7 mmHg @ 30 °C |
Flash Point TCC Value | 46.11 °C TCC |
logP (o/w) | 2.15 |
Shelf life | 18 months (or longer if stored properly.) |
Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
Solubility | |
alcohol | Yes |
water, 2000 mg/L @ 20 °C (exp) | Yes |
water | No |
Odor Type: Sulfurous | |
pungent, mustard | |
General comment | At 0.01 % in propylene glycol. strong pungent mustard |
Flavor Type: Mustard | |
mustard, horseradish, wasabi | |
General comment | Mustard horseradish wasabi |
Useful in: savory vegetable, savory spices, savory allium, savory others. | Pungent, sharp, horseradish |
(data available) |
Applications | |
Flavoring purposes | Brussel sprouts , Cabbage , Cauliflower , Horseradish , Mustard , Wasabi |
Cosmetic purposes | Not used anymore |
Preferred SDS: View | |
European information : | |
Most important hazard(s): | |
T - Toxic. | |
R 10 - Flammable. R 24/25 - Toxic in contact with skin and if swallowed. R 34 - Causes burns. R 42/43 - May cause sensitization by inhalation and skin contact. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. 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. | |
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: | |
oral-rat LD50 [sex: M,F] 339 mg/kg (Jenner et al., 1964) oral-rat LD50 [sex: M] 490 mg/kg (Vernot et al., 1977) oral-mouse LD50 [sex: M] 310 mg/kg (Vernot et al., 1977) oral-mouse LD50 308 mg/kg Aerospace Medical Research Laboratory Report. Vol. TR-73-83, Pg. 1973 intraperitoneal-mouse LDLo 4 mg/kg Toxicology and Applied Pharmacology. Vol. 23, Pg. 288, 1972. intravenous-rabbit LDLo 12 mg/kg BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Biochemical Journal. Vol. 4, Pg. 107, 1909. oral-rat LD50 112 mg/kg LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 219, Pg. 119, 1953. intraperitoneal-rat LDLo 80 mg/kg Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966. | |
Dermal Toxicity: | |
skin-rabbit LD50 88 mg/kg Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977. subcutaneous-rat LD50 92 mg/kg SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: COMA Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980. subcutaneous-mouse LD50 80 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955. | |
Inhalation Toxicity: | |
Not determined |
Category: | |||
flavoring agents | |||
IFRA Critical Effect: | |||
Insufficient data | |||
IFRA Purity Specification: | |||
View the IFRA Standard | |||
Recommendation for allyl isothiocyanate usage levels up to: | |||
PROHIBITED: Should not be used as a fragrance ingredient. | |||
Maximised Survey-derived Daily Intakes (MSDI-EU): | 1282.00 (μg/capita/day) | ||
Maximised Survey-derived Daily Intakes (MSDI-USA): | 133.00 (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: 3 | |||
Click here to view publication 3 | |||
average usual ppm | average maximum ppm | ||
baked goods: | - | 5.20000 | |
beverages(nonalcoholic): | 0.02000 | 0.50000 | |
beverages(alcoholic): | - | - | |
breakfast cereal: | - | - | |
cheese: | - | - | |
chewing gum: | - | - | |
condiments / relishes: | - | 52.00000 | |
confectionery froastings: | - | - | |
egg products: | - | - | |
fats / oils: | - | - | |
fish products: | - | - | |
frozen dairy: | - | 0.50000 | |
fruit ices: | - | 0.50000 | |
gelatins / puddings: | - | - | |
granulated sugar: | - | - | |
gravies: | - | - | |
hard candy: | - | 0.50000 | |
imitation dairy: | - | - | |
instant coffee / tea: | - | - | |
jams / jellies: | - | - | |
meat products: | - | 87.00000 | |
milk products: | - | - | |
nut products: | - | - | |
other grains: | - | - | |
poultry: | - | - | |
processed fruits: | - | - | |
processed vegetables: | - | - | |
reconstituted vegetables: | - | - | |
seasonings / flavors: | - | - | |
snack foods: | - | - | |
soft candy: | - | - | |
soups: | - | - | |
sugar substitutes: | - | - | |
sweet sauces: | - | - |
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 |
Opinion on the safety of allyl isothiocyanate for the proposed uses as a food additive View page or View pdf |
Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species View page or View pdf |
Review of substances/agents that have direct beneficial effect on the environment: mode of action and assessment of efficacy View page or View pdf |
EPI System: View |
ClinicalTrials.gov:search |
NIOSH International Chemical Safety Cards:search |
Chemical Carcinogenesis Research Information System:Search |
AIDS Citations:Search |
Cancer Citations:Search |
Toxicology Citations:Search |
Carcinogenic Potency Database:Search |
EPA GENetic TOXicology:Search |
EPA Substance Registry Services (TSCA):57-06-7 |
EPA ACToR:Toxicology Data |
EPA Substance Registry Services (SRS):Registry |
Laboratory Chemical Safety Summary :5971 |
National Institute of Allergy and Infectious Diseases:Data |
WISER:UN 1545 |
WGK Germany:1 |
3-isothiocyanatoprop-1-ene |
Chemidplus:0000057067 |
EPA/NOAA CAMEO:hazardous materials |
RTECS:57-06-7 |