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| IUPAC name : | methylimino-sulfanylidenemethane |
| InChI : | InChI=1/C2H3NS/c1-3-2-4/h1H3
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| InChIKey : | LGDSHSYDSCRFAB-UHFFFAOYAS |
| SMILES : | CN=C=S |
| cas number : | 556-61-6 |
| (EINECS) number : | 209-132-5 |
| beilstein number : | 0605319 |
| fema number : | 4426 |
| jecfa number : | 1884 |
| molar refractivity : | 21.95 ± 0.5 cm3 |
| parachor : | 172.5 ± 8.0 cm3 |
| index of refraction : | 1.487 ± 0.05 |
| surface tension : | 26.3 ± 7.0 dyne/cm |
| density : | 0.95 ± 0.1 g/cm3 |
| polarizability : | 8.70 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 73.1169200 (IUPAC) |
| formula : | C2 H3 N S |
| BioActivity Analysis : | 17388915 |
| NMR Predictor : | Predict |
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| export tariff code : | 2930.90.5050 |
| fda reg : | unspecified |
Suppliers :
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| SAFC Global® : | Methyl isothiocyanate
97% |
organoleptics :
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| odor strength : | very high , recommend smelling in a 0.01 % solution or less |
odor description:
| pungent mustard horseradish |
properties :
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| appearence : | colorless white to orange tan clear liquid to solid |
| assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93800 to 0.94200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.805 to 7.838
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| refractive index : | 1.49500 to 1.49900 @ 20.00 °C.
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| melting point : | 34.00 to 36.00 °C. @ 760.00 mm Hg
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| boiling point : | 117.00 to 118.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 3.54000 mm/Hg @ 25.00 °C. |
| flash point : | 90.00 °F. TCC ( 32.22 °C. )
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| logP (o/w) : | 0.94 |
safety :
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| most important hazard(s) : | T N - Toxic, Dangerous for the environment. |
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R 23/25 - Toxic by inhalation and if swallowed. R 34 - Causes burns. R 43 - May cause sensitisation by skin contact. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 01/02 - Keep locked up and out of the reach of children. S 36/37 - Wear suitable protective clothing and gloves. S 38 - In case of insufficient ventlation, wear suitable respiratory equipment. S 45 - In case of accident or if you feel unwell seek medical advice immediately. S 60 - This material and its container must be disposed of as hazardous waste. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Oral Toxicity(LD50) : | |
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Oral-Rat [sex: M] 175.00 mg/kg
Oral-Rat [sex: F] 72.00 mg/kg
Oral-Mouse [sex: M] 90.00 mg/kg
Oral-Mouse [sex: F] 104.00 mg/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 33.00 mg/kg
Skin-Rat 2780.00 mg/kg
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | flavoring agents |
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| recommendation for methyl isothiocyanate fragrance usage levels up to : |
| | not for fragrance use.
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| 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 on the "LIBRARY" link. |
| publication number : 23 |
| | average usual ppm | average maximum ppm |
| baked goods : | - | - |
| beverages(nonalcoholic) : | - | - |
| beverages(alcoholic) : | - | - |
| breakfast cereal : | - | - |
| cheese : | - | - |
| chewing gum : | - | - |
| condiments / relishes : | - | - |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | 0.05000 | 0.25000 |
| fish products : | - | - |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | - | - |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.25000 | 2.00000 |
| milk products : | - | - |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 0.10000 | 0.50000 |
| snack foods : | 0.05000 | 0.25000 |
| soft candy : | - | - |
| soups : | 0.05000 | 0.25000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
safety references :
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| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| NLM Developmental and Reproductive Toxicity : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 2477 |
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| WGK Germany : | 3 |
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| | methylimino-sulfanylidenemethane |
| (EINECS) number : | 209-132-5 |
| RTECS : | PA9625000 for cas# 556-61-6 |
| chemidplus : | 000556616 |
| EPA Substance Registry Services : | 556-61-6 |
references :
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| | methylimino-sulfanylidenemethane |
| jecfa number : | 1884 |
| NIST Chemistry WebBook : | 1871191530 |
| pubchem : | 154469 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |