5-methyl thiopentyl isothiocyanate 4430-42-6

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 :

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 ppm

average maximum ppm

baked goods :

beverages(nonalcoholic) :

1.00000

10.00000

beverages(alcoholic) :

1.00000

10.00000

breakfast cereal :

cheese :

0.50000

5.00000

chewing gum :

2.00000

20.00000

condiments / relishes :

2.00000

20.00000

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

2.00000

20.00000

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

milk products :

nut products :

0.50000

5.00000

other grains :

1.00000

5.00000

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

1.00000

5.00000

snack foods :

1.00000

5.00000

soft candy :

2.00000

20.00000

soups :

1.00000

5.00000

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 :

pubchem :

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-iso	thiocyanato-5-(methyl thio) pentane
1-iso	thiocyanato-5-(methylthio)pentane
1-iso	thiocyanato-5-methylsulfanylpentane
Similar Products: note
	allyl isothiocyanate
	amyl isothiocyanate
iso	amyl isothiocyanate
	benzyl isothiocyanate
3-	buten-1-yl isothiocyanate
	butyl isothiocyanate
iso	butyl 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
iso	propyl isothiocyanate
	radish isothiocyanate
soluble in :
	alcohol
	water, very slightly
insoluble in :
	water
potential blenders : note
	allyl sulfide	FL
	benzyl mercaptan	FL
	cyclopentyl mercaptan	FL
	dimethyl sulfide	FL
	furfuryl acetate	FL/FR
	furfuryl methyl sulfide	FL
2-	furyl acetone	FL
	green dioxolane	FR
(Z)-3-	hexen-1-yl tiglate	FL/FR
3-	mercapto-2-pentanone	FL
2-	methyl 5-(methyl thio) furan	FL
	methyl phenyl disulfide	FL
	methyl propyl disulfide	FL
4-	methyl thiobutyl isothiocyanate	FL
6-	methyl thiohexyl isothiocyanate	FL
1-	penten-3-ol	FL/FR
4-	pentenyl isothiocyanate	FL
2-	phenethyl isothiocyanate	FL
	radish isothiocyanate	FL
potential uses :
	horseradish
	radish
	wasabi
natural occurrence in : note
	horseradish	S
	radish

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