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5-hexenyl isothiocyanate
6-isothiocyanatohex-1-ene

Supplier Sponsors

Name:6-isothiocyanatohex-1-ene
CAS Number: 49776-81-0Picture of molecule3D/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 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
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 Strength:high ,
recommend smelling in a 0.01 % solution or less
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
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: 5.0000050.00000
condiments / relishes: 50.00000500.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 2.0000020.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: 0.500005.00000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 10.00000100.00000
snack foods: 2.0000020.00000
soft candy: 2.0000020.00000
soups: 1.000005.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
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 2009
(IUPAC):Atomic Weights of the Elements 2009 (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:
FLhorseradish
FLradish
FLwasabi
 
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-isothiocyanato-1-hexene
6-isothiocyanatohex-1-ene
isothiocyanic acid hex-5-enyl ester
 
 
Notes:
Isol. from a hydrolysate of Japanese horseradish (Wasabia japonica) and from radish (Raphanus sativus)
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