| 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 Scholar | Start search |
| Google Books | Start search |
| 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 |