| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 556-61-6 |
| ECHA EC Number: | 209-132-5 |
| FDA UNII: | RWE2M5YDW1 |
| Category: | flavoring agents |
| IUPAC Name: | methyl isothiocyanate |
| InChI : | InChI=1/C2H3NS/c1-3-2-4/h1H3 |
| Std.InChI: | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
| InChIKey : | LGDSHSYDSCRFAB-UHFFFAOYAS |
| Std.InChIKey: | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
| SMILES : | CN=C=S |
| MDL: | MFCD00004818 |
| Molar Refractivity : | 21.95 ± 0.5 cm3 (est) |
| Parachor : | 172.5 ± 8.0 cm3 (est) |
| Index of Refraction : | 1.487 ± 0.05 (est) |
| Surface Tension : | 26.3 ± 7.0 dyne/cm (est) |
| Density : | 0.95 ± 0.1 g/cm3 (est) |
| Polarizability : | 8.70 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1884 methyl isothiocyanate |
| FEMA Number: | 4426 methyl isothiocyanate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 556-61-6 ; METHYL ISOTHIOCYANATE |
| Appearance: | colorless white to orange tan clear liquid to solid (est) |
| Assay: | 96.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93800 to 0.94200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.805 to 7.838 |
| Refractive Index: | 1.49500 to 1.49900 @ 20.00 °C. |
| Melting Point: | 34.00 to 36.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 117.00 to 118.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 31.184999 mmHg @ 25.00 °C. (est) |
| Flash Point: | 90.00 °F. TCC ( 32.22 °C. ) |
| logP (o/w): | 0.940 |
| Soluble in: | |
| alcohol | |
| water, 7600 mg/L @ 20 °C (exp) | |
| Insoluble in: | |
| water | |
| Similar Items:note | |
| allyl isothiocyanate | |
| amyl isothiocyanate | |
| isoamyl isothiocyanate | |
| benzyl isothiocyanate | |
| 3-buten-1-yl isothiocyanate | |
| butyl isothiocyanate | |
| isobutyl isothiocyanate | |
| sec-butyl isothiocyanate | |
| ethyl isothiocyanate | |
| 5-hexen-1-yl isothiocyanate | |
| hexyl isothiocyanate | |
| 4-methyl thiobutyl isothiocyanate | |
| 6-methyl thiohexyl isothiocyanate | |
| 5-methyl thiopentyl isothiocyanate | |
| 4-pentenyl isothiocyanate | |
| 2-phenethyl isothiocyanate | |
| isopropyl isothiocyanate | |
| radish isothiocyanate | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| methylimino-sulfanylidenemethane >98.0%(GC) |
| Penta International |
| METHYL ISOTHIOCYANATE |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| Methyl Isothiocyanate 97% |
| TCI AMERICA |
| For experimental / research use only. |
| Methyl Isothiocyanate >98.0%(GC) |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| T N - Toxic, Dangerous for the environment. | |
| 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. | |
| 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] 175 mg/kg oral-rat LD50 [sex: F] 72 mg/kg oral-mouse LD50 [sex: M] 90 mg/kg oral-mouse LD50 [sex: F] 104 mg/kg oral-duck LD50 136 mg/kg Pesticide Manual. Vol. 9, Pg. 581, 1991. intraperitoneal-mouse LD50 82 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. oral-mouse LD50 90 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. intraperitoneal-rat LD50 54 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. oral-rat LD50 72 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 33 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. skin-rat LD50 2780 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. skin-mouse LD50 1820 mg/kg "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976. subcutaneous-mouse LD50 50 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955. skin-rabbit LD50 33 mg/kg Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977. skin-rat LD50 2780 mg/kg "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976. subcutaneous-rat LD50 59 mg/kg Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. | |
| Inhalation Toxicity: | |
| inhalation-mouse LCLo 75 mg/m3/4H Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 34(5), Pg. 33, 1969. inhalation-rat LC50 1900 mg/m3/1H Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 297, 1990. | |
| Category: | |||
| flavoring agents | |||
| Recommendation for methyl 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): | - | - | |
| 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: | - | - | |
| European Food Safety Authority (EFSA) reference(s): |
| Reasoned opinion on the modification of the existing maximum residue levels (MRLs) for dazomet in several vegetables View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):556-61-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :11167 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2477 |
| WGK Germany:3 |
| methylimino-sulfanylidenemethane |
| Chemidplus:0000556616 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:PA9625000 for cas# 556-61-6 |
| methylimino-sulfanylidenemethane | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 556-61-6 |
| Pubchem (cid): | 11167 |
| Pubchem (sid): | 134976878 |
| 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): | C18587 |
| HMDB (The Human Metabolome Database): | HMDB34106 |
| FooDB: | FDB012372 |
| Export Tariff Code: | 2930.90.5050 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: •usepaopp pesticide code 068103; trade names: trapex, vorlex, component of (with 029001 and 029002), biomet 33.•mitc is formulated as a solidified-melt, where it is a solid at ambient conditions and melts and vaporizes at elevated temperatures found within the pole being treated.•methylisothiocyanate (mitc) (mlpc international): methyl isothiocyanate 97%.•technical grade is greater than 94.5% pure•emulsifiable concentrate•mitc-fume•96% active in aluminum vials. | |
| For Odor |
| fruity |
| furfuryl acetate FL/FR |
| green |
| green dioxolane FR |
(Z)-3- hexen-1-yl tiglateFL/FR |
1- penten-3-olFL/FR |
| sulfurous |
| dimethyl sulfide FL/FR |
2- methyl 5-(methyl thio) furanFL/FR |
2- phenethyl isothiocyanateFL/FR |
| For Flavor |
| No flavor group found for these |
4- methyl thiobutyl isothiocyanateFL |
6- methyl thiohexyl isothiocyanateFL |
5- methyl thiopentyl isothiocyanateFL |
4- pentenyl isothiocyanateFL |
2- phenethyl isothiocyanateFL/FR |
| alliaceous |
| alliaceous |
| benzyl mercaptan FL |
| cyclopentyl mercaptan FL |
3- mercapto-2-pentanoneFL |
| burnt |
| methyl phenyl disulfide FL |
| estery |
| furfuryl acetate FL/FR |
| green |
2- furyl acetoneFL |
(Z)-3- hexen-1-yl tiglateFL/FR |
1- penten-3-olFL/FR |
| musty |
2- methyl 5-(methyl thio) furanFL/FR |
| onion |
| methyl propyl disulfide FL |
| sulfurous |
| allyl sulfide FL |
| dimethyl sulfide FL/FR |
| furfuryl methyl sulfide FL |
| vegetable |
| radish isothiocyanate FL |
| FL | wasabi |
| biomet 33 | |
| methane, (methylimino)thioxo- | |
| methane, isothiocyanato- | |
| methane,isothiocyanato- | |
| methyl mustard | |
| methyl mustard oil | |
| methylimino-sulfanylidenemethane | |
| ( | methylimino)(thioxo)methane |
| methylisothiocyanate | |
| iso | thiocyanatomethane |
| iso | thiocyanic acid methyl ester |
| iso | thiocyanic acid, methyl ester |
| trapex | |
| trapexide | |
| vorlex |
