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6-(methylthio)hexyl isothiocyante
Notes:
Flavour compd. of Japanese horseradish (Wasabia japonica)
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 4430-39-1 |  3D/inchi
|
| FDA UNII: | 63844HOL2H | |
| Nikkaji Web: | J385.656I | |
| XlogP3-AA: | 3.70 (est) | |
| Molecular Weight: | 189.34455000 | |
| Formula: | C8 H15 N S2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| 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: | 1897 6-(methylthio)hexyl isothiocyante |
| FEMA Number: | 4415 6-(methylthio)hexyl isothiocyante |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 4430-39-1 ; 6-(METHYLTHIO)HEXYL ISOTHIOCYANATE |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 96.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.03500 to 1.04100 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.622 to 8.672 |
| Refractive Index: | 1.53400 to 1.54000 @ 20.00 °C. |
| Boiling Point: | 284.00 to 285.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 128.00 to 129.00 °C. @ 1.00 mm Hg |
| Vapor Pressure: | 0.005000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 258.00 °F. TCC ( 125.56 °C. ) |
| logP (o/w): | 3.442 (est) |
| Soluble in: | |
| alcohol | |
| water, very slightly | |
| ether | |
| water, 25.93 mg/L @ 25 °C (est) | |
| 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 | |
| methyl isothiocyanate | |
| 4-methyl thiobutyl isothiocyanate | |
| 5-methyl thiopentyl isothiocyanate | |
| 4-pentenyl isothiocyanate | |
| 2-phenethyl isothiocyanate | |
| isopropyl isothiocyanate | |
| radish isothiocyanate | |
Organoleptic Properties:
| Odor Strength: | high , recommend smelling in a 0.01 % solution or less |
| Odor Description: | radish |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
skin conditioning skin conditioning - emollient |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| 1-isothiocyanato-6-methylsulfanyl-hexane |
| Parchem |
| 6-methyl thiohexyl isothiocyanate |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 1-isoThiocyanato-6-(methylsulfenyl)-hexane |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| Preferred SDS: View | |
| 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 6-methyl thiohexyl 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: | 5.00000 | 50.00000 | |
| 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: | 0.50000 | 2.50000 | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.80000 | 4.00000 | |
| snack foods: | 0.50000 | 5.00000 | |
| soft candy: | 2.00000 | 20.00000 | |
| soups: | 0.80000 | 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 : | 165224 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 1-isothiocyanato-6-methylsulfanylhexane | |
| Chemidplus: | 0004430391 |
References:
| 1-isothiocyanato-6-methylsulfanylhexane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 165224 |
| Pubchem (sid): | 135121743 |
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): | HMDB31574 |
| FooDB: | FDB008195 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
| For Odor | ||
| fruity | ||
| fruity | ||
| furfuryl acetate | FL/FR | |
| green | ||
| green dioxolane | FR | |
| (Z)-3- | hexen-1-yl tiglate | FL/FR |
| 1- | penten-3-ol | FL/FR |
| dimethyl sulfide | FL/FR | |
| 2- | methyl 5-(methyl thio) furan | FL/FR |
| 2- | phenethyl isothiocyanate | FL/FR |
| For Flavor | ||
| No flavor group found for these | ||
| 4- | methyl thiobutyl isothiocyanate | FL |
| 5- | methyl thiopentyl isothiocyanate | FL |
| 4- | pentenyl isothiocyanate | FL |
| 2- | phenethyl isothiocyanate | FL/FR |
| alliaceous | ||
| benzyl mercaptan | FL | |
| cyclopentyl mercaptan | FL | |
| 3- | mercapto-2-pentanone | FL |
| burnt | ||
| methyl phenyl disulfide | FL | |
| estery | ||
| furfuryl acetate | FL/FR | |
| green | ||
| 2- | furyl acetone | FL |
| (Z)-3- | hexen-1-yl tiglate | FL/FR |
| 1- | penten-3-ol | FL/FR |
| musty | ||
| 2- | methyl 5-(methyl thio) furan | FL/FR |
| onion | ||
| methyl propyl disulfide | FL | |
| sulfurous | ||
| allyl sulfide | FL | |
| dimethyl sulfide | FL/FR | |
| furfuryl methyl sulfide | FL | |
| vegetable | ||
| radish isothiocyanate | FL | |
Potential Uses:
| horseradish | FL | |
| radish | FL | |
| wasabi | FL |
Occurrence (nature, food, other): note
| horseradish Search Trop Picture | |
| wasabi Search Trop Picture |
Synonyms:
| hexane, 1-isothiocyanato-6-(methylthio)- | |
| 6-( | methyl thio) hexyl isothiocyante |
| 6-( | methylthio)hexyl isothiocyante |
| 1-iso | thiocyanato-6-(methyl thio) hexane |
| 1-iso | thiocyanato-6-(methylsulfanyl)hexane |
| 1-iso | thiocyanato-6-(methylthio)hexane |
| 1-iso | thiocyanato-6-methylsulfanyl-hexane |
| 1-iso | thiocyanato-6-methylsulfanylhexane |
| 6-iso | thiocyanatohexyl methyl sulfide |
| (6-iso | thiocyanatohexyl)(methyl)sulfane |
| methylthiohexyl isothiocyanate |