5-methyl thiopentyl isothiocyanate
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IUPAC name :1-isothiocyanato-5-methylsulfanylpentane
InChI :InChI=1/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChIKey :HBVIMVJTUQNSEP-UHFFFAOYAB
SMILES :CSCCCCCN=C=S
cas number :4430-42-6
fema number :4416
jecfa number :1896
molar refractivity :52.80 ± 0.5 cm3
parachor :415.1 ± 8.0 cm3
index of refraction :1.525 ± 0.05
surface tension :33.8 ± 7.0 dyne/cm
density :1.01 ± 0.1 g/cm3
polarizability :20.93 ± 0.5 10-24cm3
XlogP : 3.80
molecular weight : 175.3148200 (IUPAC)
formula :C7 H13 N S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Need This Molecule?:You can contact the Chemical Sources Association and ask the Sourceress.

organoleptics :
odor strength :high ,
recommend smelling in a 0.01 % solution or less
odor description:
at 0.01 % in propylene glycol.  
cabbage radish

properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.05500 to 1.06100 @ 20.00 °C.
pounds per gallon - calc. : 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 :0.01300 mm/Hg @ 25.00 °C.
flash point : 240.00  °F.  TCC  ( 115.56 °C. )
logP (o/w) : 2.67
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.

safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavoring agents
 
recommendation for 5-methyl thiopentyl isothiocyanate fragrance 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 on the "LIBRARY" link.
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
 
 
 
 
1-isothiocyanato-5-methylsulfanylpentane
chemidplus :004430426
EPA Substance Registry Services :4430-42-6

references :
 
1-isothiocyanato-5-methylsulfanylpentane
jecfa number :1896
NIST Chemistry WebBook :3382756436
pubchem :781408
Flavornet :4430-42-6

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 berteroin
5-(methyl thio) pentyl isothiocyante
5-(methylthio)pentyl isothiocyante
1-isothiocyanato-5-(methyl thio) pentane
1-isothiocyanato-5-(methylthio)pentane
1-isothiocyanato-5-methylsulfanylpentane

Similar Products:    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

soluble in :
 alcohol
 water, very slightly

insoluble in :
 water

potential blenders :    note
 allyl sulfideFL
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
 dimethyl sulfideFL
 furfuryl acetateFL/FR
 furfuryl methyl sulfideFL
2-furyl acetoneFL
 green dioxolaneFR
(Z)-3-hexen-1-yl tiglateFL/FR
3-mercapto-2-pentanoneFL
2-methyl 5-(methyl thio) furanFL
 methyl phenyl disulfideFL
 methyl propyl disulfideFL
4-methyl thiobutyl isothiocyanateFL
6-methyl thiohexyl isothiocyanateFL
1-penten-3-olFL/FR
4-pentenyl isothiocyanateFL
2-phenethyl isothiocyanateFL
 radish isothiocyanateFL

potential uses :
 horseradish
 radish
 wasabi

natural occurrence in :    note
 horseradish S
 radish  

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