5-hexenyl isothiocyanate
6-isothiocyanatohex-1-ene
 
Notes:
Isol. from a hydrolysate of Japanese horseradish (Wasabia japonica) and from radish (Raphanus sativus)
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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
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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
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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
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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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 CSA
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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
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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 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: --
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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
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References:
 6-isothiocyanatohex-1-ene
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 184852
Pubchem (sid): 135161138
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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
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Potential Blenders and core components note
 
For Odor
fruity
fruity
 furfuryl acetateFL/FR
green
 green dioxolaneFR
(Z)-3-hexen-1-yl tiglateFL/FR
1-penten-3-olFL/FR
 dimethyl sulfideFL/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
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
3-mercapto-2-pentanoneFL
burnt
 methyl phenyl disulfideFL
estery
 furfuryl acetateFL/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 disulfideFL
sulfurous
 allyl sulfideFL
 dimethyl sulfideFL/FR
 furfuryl methyl sulfideFL
vegetable
 radish isothiocyanateFL
 
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Potential Uses:
 horseradishFL
 radishFL
 wasabiFL
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Occurrence (nature, food, other): note
 horseradish
Search Trop  Picture
 radish
Search Trop  Picture
 wasabi
Search Trop  Picture
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Synonyms:
5-hexen-1-yl isothiocyanate
1-hexene, 6-isothiocyanato-
6-isothiocyanato-1-hexene
6-isothiocyanatohex-1-ene
isothiocyanic acid hex-5-enyl ester
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