5-hexenyl isothiocyanate
6-isothiocyanatohex-1-ene

Supplier Sponsors

• 
  Chemical sources Association Inc

  Exchange of knowledge

  Need This Item for Flavor? You can contact the Chemical Sources Association.

  Events

  Links

  CODE158679 CODE158679

  Product(s):

Name: 6-isothiocyanatohex-1-ene CAS Number: 49776-81-0 3D/inchi FDA UNII: G1Q3G6DQPO Nikkaji Web: J634.912I XlogP3-AA: 3.40 (est) Molecular Weight: 141.23667000 Formula: C7 H11 N S NMR Predictor: Predict (works with chrome, Edge 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: 1894 5-hexenyl isothiocyanate FEMA Number: 4421 5-hexenyl isothiocyanate FDA: No longer provide for the use of these seven synthetic flavoring substances FDA Mainterm (SATF): 49776-81-0 ; 5-HEXENYL ISOTHIOCYANATE   Physical Properties: Appearance: colorless to pale yellow clear liquid (est) Assay: 96.00 to 100.00 Food Chemicals Codex Listed: No Specific Gravity: 0.95500 to 0.96500 @ 20.00 °C. Pounds per Gallon - (est).: 7.956 to 8.039 Refractive Index: 1.50600 to 1.51600 @ 20.00 °C. Boiling Point: 213.00 to 214.00 °C. @ 760.00 mm Hg Boiling Point: 74.00 to 76.00 °C. @ 3.00 mm Hg Vapor Pressure: 0.245000 mmHg @ 25.00 °C. (est) Flash Point: 174.00 °F. TCC ( 78.89 °C. ) logP (o/w): 3.416 (est) Soluble in:   alcohol   water, very slightly   water, 67.16 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 hexyl isothiocyanate methyl isothiocyanate 4-methyl thiobutyl isothiocyanate 6-methyl thiohexyl isothiocyanate 5-methyl thiopentyl isothiocyanate 4-pentenyl isothiocyanate 2-phenethyl isothiocyanate isopropyl isothiocyanate radish isothiocyanate   Organoleptic Properties: Odor and/or flavor descriptions from others (if found).   Cosmetic Information: None found   Suppliers: Axsyn For experimental / research use only. 6-isothiocyanatohex-1-ene Parchem 5-hexenyl isothiocyanate Chemical Sources Association Need This Item for Flavor/Food?: You can contact the Chemical Sources Association   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 5-hexenyl 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: 50.00000 500.00000 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: 10.00000 100.00000 snack foods: 2.00000 20.00000 soft candy: 2.00000 20.00000 soups: 1.00000 5.00000 sugar substitutes: - - sweet sauces: - -   Safety References: EPI System: View AIDS Citations:Search Cancer Citations:Search Toxicology Citations:Search EPA ACToR:Toxicology Data EPA Substance Registry Services (SRS):Registry Laboratory Chemical Safety Summary :184852 National Institute of Allergy and Infectious Diseases:Data WGK Germany:3 6-isothiocyanatohex-1-ene Chemidplus:0049776810   References:   6-isothiocyanatohex-1-ene NIST Chemistry WebBook: Search Inchi Pubchem (cid): 184852 Pubchem (sid): 135161138   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): HMDB38436 FooDB: FDB017794 VCF-Online: VCF Volatile Compounds in Food ChemSpider: View   Potential Blenders and core components note For Odor fruity furfuryl acetate FL/FR green green dioxolane FR (Z)-3- hexen-1-yl tiglate FL/FR 1- penten-3-ol FL/FR sulfurous 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 6- methyl thiohexyl isothiocyanate FL 5- methyl thiopentyl isothiocyanate FL 4- pentenyl isothiocyanate FL 2- phenethyl isothiocyanate FL/FR alliaceous 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: FL horseradish FL radish FL wasabi   Occurrence (nature, food, other):note   horseradish Search Trop Picture   radish Search Trop Picture   wasabi Search Trop Picture   Synonyms: 5- hexen-1-yl isothiocyanate 1- hexene, 6-isothiocyanato- 6-iso thiocyanato-1-hexene 6-iso thiocyanatohex-1-ene iso thiocyanic acid hex-5-enyl ester   Articles: PubMed:Inhibitory effects of wasabi isothiocyanates on chemical mediator release in RBL-2H3 rat basophilic leukemia cells.

Notes: Isol. from a hydrolysate of Japanese horseradish (Wasabia japonica) and from radish (Raphanus sativus)