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 (IUPAC)
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
This chemical provides the hot or burning sensation in horseradish.
Penta :2-phenethyl isothiocyanate
SAFC Global® :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 :No
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 :
Category :flavoring agents
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 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 : 20
 average usual ppmaverage maximum ppm
baked goods : 8.0000080.00000
beverages(nonalcoholic) : 0.150004.00000
beverages(alcoholic) : 0.750007.50000
breakfast cereal : --
cheese : 0.180001.80000
chewing gum : 8.0000080.00000
condiments / relishes : --
confectionery froastings : 0.750007.50000
egg products : 0.750007.50000
fats / oils : 0.750007.50000
fish products : 0.750007.50000
frozen dairy : 1.5000015.00000
fruit ices : --
gelatins / puddings : 1.5000015.00000
granulated sugar : --
gravies : 0.750007.50000
hard candy : 1.5000020.00000
imitation dairy : 1.0000010.00000
instant coffee / tea : --
jams / jellies : 1.5000015.00000
meat products : 0.750007.50000
milk products : 0.300003.00000
nut products : 3.00000-
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 8.0000050.00000
snack foods : 1.5000015.00000
soft candy : 1.5000015.00000
soups : 0.150001.50000
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 :search
Daily Med :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2206
 
WGK Germany :3
 
 
 
 
2-isothiocyanatoethylbenzene
(EINECS) number :218-855-5
RTECS :NX9115000 for cas# 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
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 phenethyl mustard oil
 phenethyl isothiocyanate
2-phenethyl isothiocyanate
 phenyl ethyl isothiocyanate
 phenyl ethyl mustard oil
2-isothiocyanatoethyl benzene
(2-isothiocyanatoethyl) benzene
2-isothiocyanatoethylbenzene
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
5-methyl thiopentyl isothiocyanate
4-pentenyl isothiocyanate
isopropyl isothiocyanate
 radish isothiocyanate
soluble in :
 alcohol
 water, 110 mg/L @ 20C
 heptane
 triacetin
insoluble in :
 water
potential blenders :    note
 allyl sulfideFL
 benzyl isothiocyanateFL
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
 furfuryl acetateFL/FR
 furfuryl methyl sulfideFL
 gooseberry notes 
3-mercapto-2-pentanoneFL
2-methyl 5-(methyl thio) furanFL
1-penten-3-olFL/FR
4-pentenyl isothiocyanateFL
 phenethyl formateFL/FR
 radish isothiocyanateFL
 reseda absoluteFR
potential uses :
 cauliflower
 fruit
 gooseberry
 horseradish
 mustard
 reseda mignonette
 sour cream
 truffle
 watercress nasturtium
natural occurrence in :    note
 cabbage  
 cauliflower  
 cress garden  
 horseradish S
 mignonette  
 mustard  
 nasturtium S
 radish  
 reseda root  
 rutabaga  
 watercress  

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