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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 |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| 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 |
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): | HMDB33764 |
| FooDB: | FDB011906 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
| Axsyn | BOC Sciences |
| Parchem | Santa Cruz Biotechnology |
PhysChem Properties
| 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 |
Organoleptic Properties
| Odor Type: Cabbage | |
| cabbage, radish | |
| General comment | At 0.01 % in propylene glycol. cabbage radish |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | 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 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: | - | - | |
Safety references
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| 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 |