2-phenethyl isothiocyanate 2257-09-2

2-phenethyl isothiocyanate

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IUPAC name :

2-isothiocyanatoethylbenzene

InChI :

InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey :

IZJDOKYDEWTZSO-UHFFFAOYAB

SMILES :

C1=CC=C(C=C1)CCN=C=S

cas number :	2257-09-2
(EINECS) number :	218-855-5
beilstein number :	2084162
fema number :	4014
coe number :	11495
jecfa number :	1563
fl. number :	12.193
molar refractivity :	51.85 ± 0.5 cm3
parachor :	395.5 ± 8.0 cm3
index of refraction :	1.552 ± 0.05
surface tension :	35.3 ± 7.0 dyne/cm
density :	1.00 ± 0.1 g/cm3
polarizability :	20.55 ± 0.5 10-24cm3
XlogP :	3.60
molecular weight :	163.2394600
formula :	C9 H9 N S
BioActivity Analysis :	124400
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Advanced Biotech :

phenyl ethyl isothiocyanate
96% min. synthetic
Odor: Pungent, Sulfury

Givaudan :

Phenylethyl Isothiocyanate
≥97%, NI, Kosher
Odor: Horseradish,Gooseberry,Watercress

Penta :

2-phenethyl isothiocyanate

Sigma-Aldrich-SAFC :

2-Phenethyl isothiocyanate
≥99%, Kosher, FG

organoleptics :

odor type :

sulfurous

odor strength :

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

odor description :
at 0.01 % in propylene glycol.

green horseradish gooseberry watercress

properties :

appearence :

colorless to pale yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.08700 to 1.09700 @ 25.00 °C.

pounds per gallon - calc. :

9.045 to 9.128

refractive index :

1.58600 to 1.59000 @ 20.00 °C.

boiling point :

139.00 to 140.00 °C. @ 11.00 mm Hg

acid value :

1.00 max. KOH/g

vapor pressure :

0.01100 mm/Hg @ 25.00 °C.

flash point :

> 212.00 °F. TCC ( > 100.00 °C. )

logP (o/w) :

3.47

safety :

most important hazard(s) :

Xn - Harmful.

R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 42 - May cause sensitisation by inhalation.
S 01/02 - Keep locked up and out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.

Oral Toxicity(LD50) :

Oral-Mouse    700.00  mg/kg

intravenous-Mouse    50.00  mg/kg

Intraperitoneal-Mouse    100.00  mg/kg

Dermal Toxicity(LD50) :

Subcutaneous-Mouse 150.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.34 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.50 (μg/capita/day)

Threshold of concern :

540 (μg/person/day)

recommendation for 2-phenethyl 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 : 20

average usual ppm

average maximum ppm

baked goods :

8.00000

80.00000

beverages(nonalcoholic) :

0.15000

4.00000

beverages(alcoholic) :

0.75000

7.50000

breakfast cereal :

cheese :

0.18000

1.80000

chewing gum :

8.00000

80.00000

condiments / relishes :

confectionery froastings :

0.75000

7.50000

egg products :

0.75000

7.50000

fats / oils :

0.75000

7.50000

fish products :

0.75000

7.50000

frozen dairy :

1.50000

15.00000

fruit ices :

gelatins / puddings :

1.50000

15.00000

granulated sugar :

gravies :

0.75000

7.50000

hard candy :

1.50000

20.00000

imitation dairy :

1.00000

10.00000

instant coffee / tea :

jams / jellies :

1.50000

15.00000

meat products :

0.75000

7.50000

milk products :

0.30000

3.00000

nut products :

3.00000

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

8.00000

50.00000

snack foods :

1.50000

15.00000

soft candy :

1.50000

15.00000

soups :

0.15000

1.50000

sugar substitutes :

sweet sauces :

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

ClinicalTrials.gov :

Daily Med :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 2206

WGK Germany :

2-isothiocyanatoethylbenzene

(EINECS) number :

218-855-5

RTECS :

NX9115000 for 2257-09-2

chemidplus :

002257092

EPA Substance Registry Services :

2257-09-2

dtp/nci :

87868

references :

2-isothiocyanatoethylbenzene

fl. number :

12.193

jecfa number :

1563

NIST Chemistry WebBook :

4001301138

pubchem :

159961

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	phenethyl isothiocyanate
	phenethyl mustard oil
	phenyl ethyl isothiocyanate
	phenyl ethyl mustard oil
2-iso	thiocyanatoethyl benzene
(2-iso	thiocyanatoethyl) benzene
2-iso	thiocyanatoethylbenzene
soluble in :
	alcohol
	water, 110 mg/L @ 20C
	heptane
	triacetin
insoluble in :
	water
(odor and/or flavor) blends with :
	allyl sulfide
	benzyl isothiocyanate
	benzyl mercaptan
	cyclopentyl mercaptan
	furfuryl acetate
	furfuryl methyl sulfide
	gooseberry notes
3-	mercapto-2-pentanone
2-	methyl 5-(methyl thio) furan
1-	penten-3-ol
4-	pentenyl isothiocyanate
	phenethyl formate
	radish isothiocyanate
	reseda absolute
(odor and/or flavor) used in :
	cauliflower
	fruit
	gooseberry
	horseradish
	mustard
	reseda mignonette
	sour cream
	truffle
	watercress nasturtium
natural occurrence in :
	cabbage
	cauliflower
	cress garden
	horseradish
	mignonette
	mustard
	nasturtium
	radish
	reseda root
	rutabaga
	watercress

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