4-pentenyl isothiocyanate 18060-79-2

4-pentenyl isothiocyanate

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IUPAC name :

5-isothiocyanatopent-1-ene

InChI :

InChI=1/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2

InChIKey :

DBISBKDNOKIADM-UHFFFAOYAX

SMILES :

C=CCCCN=C=S

cas number :	18060-79-2
fema number :	4427
jecfa number :	1893
molar refractivity :	40.38 ± 0.5 cm3
parachor :	327.0 ± 8.0 cm3
index of refraction :	1.483 ± 0.05
surface tension :	28.7 ± 7.0 dyne/cm
density :	0.90 ± 0.1 g/cm3
polarizability :	16.01 ± 0.5 10-24cm3
xlogp :	3.30
molecular weight :	127.2073600
formula :	C6 H9 N S

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor strength :

very high ,
recommend smelling in a 0.01 % solution or less

odor description :
at 0.01 % in propylene glycol.

mustard horseradish

properties :

appearence :

colorless clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.97000 to 0.97600 @ 20.00 °C.

pounds per gallon - calc. :

8.081 to 8.131

refractive index :

1.51300 to 1.51900 @ 20.00 °C.

boiling point :

182.00 to 183.00 °C. @ 760.00 mm Hg

boiling point :

57.00 to 58.00 °C. @ 3.00 mm Hg

logp :

3.13

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

flash point ( Deg. F. ) :

136.00 °F. TCC ( 57.78 °C. )

recommendation for 4-pentenyl 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).

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 :

5.00000

50.00000

condiments / relishes :

100.00000

700.00000

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

3.00000

30.00000

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

milk products :

nut products :

0.50000

5.00000

other grains :

0.50000

2.50000

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

10.00000

100.00000

snack foods :

2.00000

20.00000

soft candy :

3.00000

30.00000

soups :

0.50000

5.00000

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

5-isothiocyanatopent-1-ene

chemidplus :

018060792

EPA Substance Registry Services :

18060-79-2

NLM Chemical Carcinogenesis Research Information System :

18060-79-2

NLM Developmental and Reproductive Toxicity :

18060-79-2

NLM Env. Mutagen Info. Center :

18060-79-2

NLM GENetic TOXicology :

18060-79-2

references :

5-isothiocyanatopent-1-ene

jecfa number :

1893

pubchem :

664266

NIST Chemistry WebBook :

2912607259

other :

synonyms :
4-	pentenyl ester isothiocyanic acid
4-	pentenyl isothiocyanate
5-iso	thiocyanatopent-1-ene
5-iso	thiocyano-1-pentene
soluble in :
	alcohol
	water, 160 mg/L @ 20C
insoluble in :
	water
(odor and/or flavor) blends with :
	allyl alcohol
	allyl sulfide
	benzyl mercaptan
iso	butyl mercaptan
	cyclopentyl mercaptan
	ethyl vinyl ketone
	furfuryl acetate
	furfuryl methyl sulfide
3-	mercapto-2-pentanone
2-	methyl 5-(methyl thio) furan
	methyl propyl disulfide
2-(	methyl thio) acetaldehyde
1-	penten-3-ol
2-	phenethyl isothiocyanate
	radish isothiocyanate
natural occurrence in :
	mustard oil

information only - not sold by The Good Scents Company.

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