EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

hexyl isothiocyanate
1-isothiocyanatohexane

Supplier Sponsors

Name:1-isothiocyanatohexane
CAS Number: 4404-45-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:224-549-2
FDA UNII:2S7C3GA0Z5
Nikkaji Web:J117.065A
Beilstein Number:1748295
MDL:MFCD00014445
XlogP3-AA:3.90 (est)
Molecular Weight:143.25261000
Formula:C7 H13 N S
NMR Predictor:Predict (works with chrome or firefox)
Also(can) Contains:hexyl thiocyanate
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:1895 hexyl isothiocyanate
FEMA Number:4422 hexyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):6803-40-3 ; HEXYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless to yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.93100 to 0.94100 @ 20.00 °C.
Pounds per Gallon - (est).: 7.756 to 7.839
Refractive Index:1.49000 to 1.49400 @ 20.00 °C.
Boiling Point: 218.00 to 219.00 °C. @ 760.00 mm Hg
Boiling Point: 72.00 to 73.00 °C. @ 8.00 mm Hg
Vapor Pressure:0.261000 mmHg @ 25.00 °C. (est)
Flash Point: 187.00 °F. TCC ( 86.11 °C. )
logP (o/w): 3.681 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 50.37 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
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 Description:sharp green
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Hexyl Isothiocyanate
DeLong Chemicals America
1-Hexyl isothiocyanate, Kosher
Penta International
HEXYL ISOTHIOCYANATE
Santa Cruz Biotechnology
For experimental / research use only.
Hexyl isothiocyanate
Sigma-Aldrich
Hexyl isothiocyanate, 95%
Certified Food Grade Products
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
T - Toxic.
R 23/24/25 - Toxic by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 01/02 - Keep locked up and out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 27 - Take off immediately all contaminated clothing.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
 
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:
subcutaneous-rabbit LD50 100 mg/kg

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for hexyl 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: 1.0000010.00000
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: 5.0000050.00000
snack foods: 0.500005.00000
soft candy: 2.0000020.00000
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :78120
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3334
WGK Germany:3
1-isothiocyanatohexane
Chemidplus:0004404459
 
References:
 1-isothiocyanatohexane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):78120
Pubchem (sid):135034362
 
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):HMDB38432
FooDB:FDB017790
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
 
Synonyms:
 hexane, 1-isothiocyanato-
1-hexyl isothiocyanate
N-hexyl mustard
 hexyl mustard oil
N-hexyl mustard oil
N-hexylisothiocyanate
1-isothiocyanatohexane
isothiocyanic acid hexyl ester
isothiocyanic acid, hexyl ester
1-isothiocyanohexane
 

Articles:

PubMed:Effect of Wasabi Component 6-(Methylsulfinyl)hexyl Isothiocyanate and Derivatives on Human Pancreatic Cancer Cells.
PubMed:Intracellular accumulation of structurally varied isothiocyanates correlates with inhibition of nitric oxide production in proinflammatory stimuli-activated tumorigenic macrophage-like cells.
PubMed:Utilization of 6-(methylsulfinyl)hexyl isothiocyanate for sensitization of tumor cells to antitumor agents in combination therapies.
PubMed:Homology modeling and structural analysis of human P-glycoprotein.
PubMed:Molecular Mechanisms Underlying Anti-Inflammatory Actions of 6-(Methylsulfinyl)hexyl Isothiocyanate Derived from Wasabi (Wasabia japonica).
PubMed:Isothiocyanates from Wasabia japonica activate transient receptor potential ankyrin 1 channel.
PubMed:Dynamics of Nrf2 and Keap1 in ARE-mediated NQO1 expression by wasabi 6-(methylsulfinyl)hexyl isothiocyanate.
PubMed:Glutathione biosynthesis via activation of the nuclear factor E2-related factor 2 (Nrf2)--antioxidant-response element (ARE) pathway is essential for neuroprotective effects of sulforaphane and 6-(methylsulfinyl) hexyl isothiocyanate.
PubMed:Glycogen synthase kinase-3β inhibition of 6-(methylsulfinyl)hexyl isothiocyanate derived from wasabi (Wasabia japonica Matsum).
PubMed:Microarray-based determination of anti-inflammatory genes targeted by 6-(methylsulfinyl)hexyl isothiocyanate in macrophages.
PubMed:Alkyl isothiocyanates suppress epidermal growth factor receptor kinase activity but augment tyrosine kinase activity.
PubMed:Anti-nitric oxide production activity of isothiocyanates correlates with their polar surface area rather than their lipophilicity.
PubMed:The augmenting activity of 6-(methylsulfinyl)hexyl isothiocyanate on cellular glutathione levels is less sensitive to thiol compounds than its cytotoxic activity.
PubMed:Detection of 6-(methylsulfinyl)hexyl isothiocyanate (6-MITC) and its conjugate with N-acetyl-L-cysteine (NAC) by high performance liquid chromatograpy-atmospheric pressure chemical ionization mass spectrometry (HPLC-MS/APCI).
PubMed:[Experiment study of PHI on histone methylation and acetylation in Molt-4 cells].
PubMed:Effects of 6-(methylsulfinyl)hexyl isothiocyanate on cyclooxygenase-2 expression induced by lipopolysaccharide, interferon-gamma and 12-O-tetradecanoylphorbol-13-acetate.
PubMed:Preventive effect of oral administration of 6-(methylsulfinyl)hexyl isothiocyanate derived from wasabi (Wasabia japonica Matsum) against pulmonary metastasis of B16-BL6 mouse melanoma cells.
PubMed:Inhibition of lipopolysaccharide-induced cyclooxygenase-2 transcription by 6-(methylsulfinyl) hexyl isothiocyanate, a chemopreventive compound from Wasabia japonica (Miq.) Matsumura, in mouse macrophages.
PubMed:6-(Methylsulfinyl)hexyl isothiocyanate suppresses inducible nitric oxide synthase expression through the inhibition of Janus kinase 2-mediated JNK pathway in lipopolysaccharide-activated murine macrophages.
PubMed:Selective sensitivity to wasabi-derived 6-(methylsulfinyl)hexyl isothiocyanate of human breast cancer and melanoma cell lines studied in vitro.
PubMed:Effects of dietary chemopreventive phytochemicals on P-glycoprotein function.
PubMed:Augmented gene expression of quinone reductase by 6-(methylsulfinyl)hexyl isothiocyanate through avoiding its cytotoxicity.
PubMed:Transcriptional regulation of nicotinamide adenine dinucleotide phosphate: quinone oxidoreductase in murine hepatoma cells by 6-(methylsufinyl)hexyl isothiocyanate, an active principle of wasabi (Eutrema wasabi Maxim).
PubMed:Structure-activity relationships of isothiocyanates as mechanism-based inhibitors of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone-induced lung tumorigenesis in A/J mice.
PubMed:Formate assay in body fluids: application in methanol poisoning.
 
Notes:
Isol. from radish (Raphanus sativus) and other crucifers
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