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
formula :	C7 H13 N S2
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

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 :

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 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 :

3382756436

pubchem :

781408

other :

VCF-Online:

VCF Volatile Compounds in Food

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
soluble in :
	alcohol
	water, very slightly
insoluble in :
	water
(odor and/or flavor) blends with :
	allyl sulfide
	benzyl mercaptan
	cyclopentyl mercaptan
	dimethyl sulfide
	furfuryl acetate
	furfuryl methyl sulfide
2-	furyl acetone
	green dioxolane
(Z)-3-	hexen-1-yl tiglate
3-	mercapto-2-pentanone
2-	methyl 5-(methyl thio) furan
	methyl phenyl disulfide
	methyl propyl disulfide
4-	methyl thiobutyl isothiocyanate
6-	methyl thiohexyl isothiocyanate
1-	penten-3-ol
4-	pentenyl isothiocyanate
2-	phenethyl isothiocyanate
	radish isothiocyanate
(odor and/or flavor) used in :
	horseradish
	radish
natural occurrence in :
	horseradish
	radish

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