EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

2-phenethyl isothiocyanate
2-isothiocyanatoethylbenzene

Supplier Sponsors

Name:2-isothiocyanatoethylbenzene
CAS Number: 2257-09-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:218-855-5
FDA UNII:6U7TFK75KV
Nikkaji Web:J41.504I
Beilstein Number:2084162
MDL:MFCD00004821
CoE Number:11495
XlogP3:3.50 (est)
Molecular Weight:163.24273000
Formula:C9 H9 N S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1563 phenethyl isothiocyanate
FLAVIS Number:12.193 (Old)
DG SANTE Food Flavourings:12.193 phenethyl isothiocyanate
FEMA Number:4014 phenethyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: PHENETHYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 139.00 to 140.00 °C. @ 11.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.007000 mm/Hg @ 25.00 °C. (est)
Flash Point:> 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 3.470
Soluble in:
 alcohol
 water, 110 mg/L @ 20 °C (exp)
 heptane
 triacetin
Similar Items: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
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:very high ,
recommend smelling in a 0.01 % solution or less
green horseradish gooseberry watercress
Odor Description:at 0.01 % in propylene glycol. green horseradish gooseberry watercress
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Advanced Biotech
PHENYL ETHYL ISOTHIOCYANATE SYNTHETIC
96% min.
Odor: Pungent, Sulfury
Beijing Lys Chemicals
Phenethyl isothiocyanate
BOC Sciences
For experimental / research use only.
Phenethyl Isothiocyanate
DeLong Chemicals America
Phenethyl isothiocyanate, Kosher
M&U International
PHENETHYL ISOTHIOCYANATE, Kosher
Penta International
PHENYLETHYL ISOTHIOCYANATE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
2-Phenethyl Isothiocyanate ≥99%
Sigma-Aldrich
2-Phenylethyl isothiocyanate, FG
Certified Food Grade Products
Synerzine
2-Phenethyl Isothiocyanate
TCI AMERICA
For experimental / research use only.
2-Phenylethyl Isothiocyanate >97.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
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.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intravenous-mouse LD50 50 mg/kg
Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.

intraperitoneal-mouse LDLo 100 mg/kg
Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.

oral-mouse LD50 700 mg/kg
Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.

intraperitoneal-rat LDLo 100 mg/kg
Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969.

Dermal Toxicity:
subcutaneous-mouse LD50 150 mg/kg
Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance 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)
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 Flavor Ingredient Library
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...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 85: Consideration of miscellaneous nitrogen-containing substances evaluated by JECFA (65th meeting)[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 38 (FGE.38)[1] 3-Butenyl isothiocyanate - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

EPI System: View
ClinicalTrials.gov:search
Chemical Carcinogenesis Research Information System:Search
Cancer Citations:Search
Toxicology Citations:Search
Env. Mutagen Info. Center:Search
EPA Substance Registry Services (TSCA):2257-09-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16741
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2206
WGK Germany:3
2-isothiocyanatoethylbenzene
Chemidplus:0002257092
RTECS:NX9115000 for cas# 2257-09-2
 
References:
 2-isothiocyanatoethylbenzene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2257-09-2
Pubchem (cid):16741
Pubchem (sid):134983956
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB38445
FooDB:FDB017803
Export Tariff Code:2930.90.2900
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
 
Potential Blenders and core components note
For Odor
floral
phenethyl formate
FL/FR
reseda absolute
FR
fruity
furfuryl acetate
FL/FR
green
1-
penten-3-ol
FL/FR
sulfurous
cassis pentanone
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
For Flavor
No flavor group found for these
butyl isothiocyanate
FL
ethyl 2-(methyl thio) acetate
FL
2-
methyl-5-methoxythiazole
FL
4-
pentenyl isothiocyanate
FL
alliaceous
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
estery
furfuryl acetate
FL/FR
green
cassis pentanone
FL/FR
cis-
galbanum oxathiane
FL/FR
1-
penten-3-ol
FL/FR
phenethyl formate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
spicy
benzyl isothiocyanate
FL
sulfurous
allyl sulfide
FL
diallyl trisulfide
FL
furfuryl methyl sulfide
FL
mango thiol
FL/FR
vegetable
potato butyraldehyde
FL
radish isothiocyanate
FL
 
Potential Uses:
FLcauliflower
FLcream sour cream
 fruit
FLgooseberry
FLhorseradish
FLmustard
FRreseda
 truffle
 watercress nasturtium
 
Occurrence (nature, food, other):note
 broccoli asparagus broccoli leaf
Search Trop Picture
 broccoli cooked broccoli
Search Trop Picture
 cabbage leaf
Search Trop Picture
 cauliflower
Search Trop Picture
 cress garden cress
Search Trop Picture
 horseradish root
Search Trop Picture
 mignonette
Search PMC Picture
 mushroom
Search PMC Picture
 mustard
Search PMC Picture
 mustard greens seed
Search Trop Picture
 papaya mountain papaya
Search Trop Picture
 radish
Search Trop Picture
 reseda root
Search PMC Picture
 rutabaga
Search Trop Picture
 turnup
Search Picture
 wasabi
Search Trop Picture
 watercress herb
Search Trop Picture
 watercress plant
Search Trop Picture
 
Synonyms:
 benzene, (2-isothiocyanatoethyl)-
 phenethyl isothiocyanate
2-phenethyl isothiocyanate
 phenethyl mustard oil
 phenyl ethyl isothiocyanate
 phenyl ethyl isothiocyanate synthetic
 phenyl ethyl mustard oil
2-phenylethanisothiocyanate
 phenylethyl isothiocyanate
2-phenylethyl Isothiocyanate
2-phenylethylisothiocyanate
(2-isothiocyanato-ethyl)-benzene
2-isothiocyanatoethyl benzene
(2-isothiocyanatoethyl) benzene
(2-isothiocyanatoethyl)benzene
2-isothiocyanatoethylbenzene
 

Articles:

Info:miscellaneous nitrogen derivatives
PubMed:Effects of a natural toxin on life history and gene expression of Eisenia andrei.
PubMed:Antibacterial activity and synergistic effect between watercress extracts, 2-phenylethyl isothiocyanate and antibiotics against 11 isolates of Escherichia coli from clinical and animal source.
PubMed:Time-related survival effects of two gluconasturtiin hydrolysis products on the terrestrial isopod Porcellio scaber.
PubMed:Germination stimulants of Phelipanche ramosa in the rhizosphere of Brassica napus are derived from the glucosinolate pathway.
PubMed:Evaluation of antibacterial activity of 3-butenyl, 4-pentenyl, 2-phenylethyl, and benzyl isothiocyanate in Brassica vegetables.
PubMed:Sensitivity of Meloidogyne javanica and Tylenchulus semipenetrans to Isothiocyanates in Laboratory Assays.
PubMed:Influence of nitrogen and sulfur on biomass production and carotenoid and glucosinolate concentrations in watercress (Nasturtium officinale R. Br.).
PubMed:Biofumigation: environmental impacts on the biological activity of diverse pure and plant-derived isothiocyanates.
PubMed:Suppression of inducible nitric oxide production by indole and isothiocyanate derivatives from Brassica plants in stimulated macrophages.
PubMed:Effects of benzyl isothiocyanate and 2-phenethyl isothiocyanate on benzo[a]pyrene and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone metabolism in F-344 rats.
PubMed:Inhibition of lung tumorigenesis in A/J mice by N-acetyl-S-(N-2-phenethylthiocarbamoyl)-L-cysteine and myo-inositol, individually and in combination.
PubMed:High-performance liquid chromatography-based determination of total isothiocyanate levels in human plasma: application to studies with 2-phenethyl isothiocyanate.
PubMed:Advantageous attributes of larval whitefringed weevil, Naupactus leucoloma (Coleoptera: Curculionidae) for bioassaying soil fumigants, and responses to pure and plant-derived isothiocyanates.
PubMed:Reduced Susceptibility of Brassica napus to Pratylenchus neglectus in Plants with Elevated Root Levels of 2-Phenylethyl Glucosinolate.
PubMed:Attraction of northern false chinch bugNysius niger (Heteroptera: Lygaeidae) to mustard oils.
PubMed:Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone in mouse lung microsomes and its inhibition by isothiocyanates.
PubMed:Watercress and amphipods Potential chemical defense in a spring stream macrophyte.
US Patents:Alkenyl phenethylethers and uses thereof in combatting tobacco beetles
PubMed:Detoxification of isothiocyanate allelochemicals by glutathione transferase in three lepidopterous species.
PubMed:Delineation of the intimate details of the backbone conformation of pyridine nucleotide coenzymes in aqueous solution.
 
Notes:
a dietary liver aldehyde dehydrogenase inhibitor; also promotes urinary bladder carcinoma. Hydrolysis product formed by action of myrosinase on 2-Phenylethyl glucosinolate LBB47-T. Present in mustard oil and extensively distributed in Cruciferae esp. in Brassica spp. Nutriceutical
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