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

5-methyl thiopentyl isothiocyanate
5-(methylthio)pentyl isothiocyante

Supplier Sponsors

Name:1-isothiocyanato-5-methylsulfanylpentane
CAS Number: 4430-42-6Picture of molecule3D/inchi
FDA UNII:0L0K74BW6T
Nikkaji Web:J634.913G
MDL:MFCD00210791
XlogP3-AA:3.30 (est)
Molecular Weight:175.31761000
Formula:C7 H13 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
JECFA Food Flavoring:1896 5-(methylthio)pentyl isothiocyante
FEMA Number:4416 5-(methylthio)pentyl isothiocyante
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 5-(METHYLTHIO)PENTYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 96.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.05500 to 1.06100 @ 20.00 °C.
Pounds per Gallon - (est).: 8.789 to 8.839
Refractive Index:1.54200 to 1.54800 @ 20.00 °C.
Boiling Point: 267.00 to 268.00 °C. @ 760.00 mm Hg
Boiling Point: 131.00 to 133.00 °C. @ 4.00 mm Hg
Vapor Pressure:0.013000 mm/Hg @ 25.00 °C. (est)
Flash Point: 240.00 °F. TCC ( 115.56 °C. )
logP (o/w): 2.932 (est)
Shelf Life: 12.00 month(s) or longer if stored properly.
Storage:refrigerate in tightly sealed containers.
Soluble in:
 alcohol
 water, very slightly
 ether
 water, 79.78 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
6-methyl thiohexyl isothiocyanate
4-pentenyl isothiocyanate
2-phenethyl isothiocyanate
isopropyl isothiocyanate
radish isothiocyanate
 
Organoleptic Properties:
Odor Type: radish
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
cabbage radish
Odor Description:at 0.01 % in propylene glycol. cabbage radish
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
Pentane,1-isothiocyanato-5-(methylthio)-
BOC Sciences
For experimental / research use only.
Berteroin, 97%
Parchem
5-methyl thiopentyl isothiocyanate
Santa Cruz Biotechnology
For experimental / research use only.
Berteroin
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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 5-methyl thiopentyl 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: 2.0000020.00000
condiments / relishes: 2.0000020.00000
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: 1.000005.00000
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 1.000005.00000
snack foods: 1.000005.00000
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 :206037
National Institute of Allergy and Infectious Diseases:Data
1-isothiocyanato-5-methylsulfanylpentane
Chemidplus:0004430426
 
References:
 1-isothiocyanato-5-methylsulfanylpentane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):206037
Pubchem (sid):135182120
Flavornet:4430-42-6
Pherobase:View
 
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 Everything Added to Food in the United States (EAFUS):View
CHEBI:View
HMDB (The Human Metabolome Database):HMDB31577
FooDB:FDB008199
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
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
 radish
FLwasabi
 
Occurrence (nature, food, other):note
 horseradish
Search Trop Picture
 radish
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 wasabi
Search Trop Picture
 
Synonyms:
 berteroin
5-(methyl thio) pentyl isothiocyante
5-(methylthio)pentyl isothiocyante
5-methylthiopentyl isothiocyanate
 pentane, 1-isothiocyanato-5-(methylthio)-
 pentane,1-isothiocyanato-5-(methylthio)-
1-isothiocyanato-5-(methyl thio) pentane
1-isothiocyanato-5-(methylsulfanyl)pentane
1-isothiocyanato-5-(methylthio)pentane
1-isothiocyanato-5-methylsulfanylpentane
5-isothiocyanatopentyl methyl sulfide
isothiocyanic acid 5-(methylthio)pentyl ester
 

Articles:

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Notes:
Prod. by Wasabia japonica (Japanese horseradish)
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