2-phenethyl isothiocyanate
2-isothiocyanatoethylbenzene
 
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
  • Advanced Biotech
    • Advanced Biotech. Inc.
      Inspired by Nature
      A diverse range of products, all meeting our stringent commitment to quality.
      Advanced Biotech is a leading manufacturer and supplier of high-quality Natural flavoring ingredients & botanical extracts for the food/beverage, cosmetic and personal care industries. With over 25 years of experience working with Fermentation processing & botanical extracts, we can help develop new innovative and functional products for today‪s competitive marketplace. Our company prides itself in the ability to cater to our customer‪s specific needs while maintaining our focus on integrity, honesty and the commitment to high quality product standards. We proudly offer our quality Natural ingredients to companies around the world.
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      Product(s):
      2225 PHENYL ETHYL ISOTHIOCYANATE SYNTHETIC 96% min.
      SDS
       
  • Beijing Lys Chemicals
    • Beijing Lys Chemicals Co, LTD.
      From Grams to Tons
      Fine chemical high-tech company which contains R&D, production, and sales.
      BEIJING LYS CHEMICALS CO, LTD, established in 2004, is a fine chemical high-tech company which contains R&D, production, and sales. We mainly engaged in export and technology development of flavor and fragrance materials and pharmaceutical intermediates. We have nearly 500 kinds of products, from grams to tons, exported to USA, Europe, South Asia and etc. And we custom manufacture new products according to customers’ needs, and serve good quality products and service. Our goal is to become a fine chemical enterprise which could provide special products and services.
      Email: Mr. Jia
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      10407 Phenethyl isothiocyanate
       
  • BOC Sciences
    • BOC Sciences
      Best of Chemicals Supplier
      Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds.
      BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services.
      BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies.
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      Product(s):
      2257-09-2 Phenethyl Isothiocyanate
       
  • DeLong Chemicals America
    • DeLong Chemicals America
      Custom Manufacturing
      Supplier of aroma chemicals, pharmaceutical and specialty chemical intermediates.
      DeLong Chemicals America, LLC is an extension of Shijiazhuang Lida Chemical Co, Ltd to North America, a leading supplier and manufacturer of aroma chemicals, serving the industries of food, tobacco and perfume, while also providing intermediates, custom synthesis and custom manufacturing for pharmaceutical and specialty chemical industries.
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      Product(s):
      0322 Phenethyl isothiocyanate, Kosher
       
  • M&U International
    • M&U International LLC
      Steady supply & demand
      Meeting customers increasing demands at home as well as abroad.
      M&U dedicates itself to the development and production of new products as well as continuously promoting those new products. We’ve maintained a steady supply&demand relationship with a large number of manufacturers at home and abroad. We’ve developed an extensive network and because of our relationships with these manufacturers, we’re able to provide a stable supply of great quality materials. We’re located in China’s largest communications hub, Shanghai and in the U.S. near one of the largest sea ports on the East Coast. The strategic locations of our facilities ensure convenient, prompt and secure delivery of our products to our customers.
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      A0384 PHENETHYL ISOTHIOCYANATE, Kosher
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      16-34000 PHENYLETHYL ISOTHIOCYANATE
      16-34195 PHENYLETHYL ISOVALERATE FCC
       
  • Sigma-Aldrich
  • Synerzine
    • Synerzine, Inc.
      Innovation. Customization. Aroma Ingredients.
      Synerzine is a leading supplier of flavor and fragrance ingredients.
      Synerzine expresses what we have grown to embody as an organization - the synergy and connection between raw ingredients, science, technology, and the final product. Our experienced team is passionate about bringing our customers high-quality innovative ingredients that they can trust.
      Building upon our 44 year history, the Synerzine team provides customers around the globe with convenient access to over 1200 high-quality aroma ingredients. We actively engage with customers to add a wide array of new products and services on a regular basis. Our aim is to delight every customer with our exceptional services, large product selection, customization and the highest quality and safety standards. We provide our customers with true value designed to help them bring their products to market faster.
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      Product(s):
      W1666 2-Phenethyl Isothiocyanate
       
  • TCI AMERICA
    • TCI AMERICA
      Moving Your Chemistry Forward
      We continuously strive to advance our technology.
      With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 28,000 Reagents available today in benchtop to bulk quantities. Sign up for a TCI account today for fast and free shipping!
      Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 60 years of synthesis experience and multi-purpose plants enable TCI to offer more than 28,000 products as well as custom synthesis. TCI has established overseas facilities in North America, Europe, China and India to serve customers worldwide.
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      Product(s):
      P0986 2-Phenylethyl Isothiocyanate >97.0%(GC)
       
Synonyms   Articles   Notes   Search
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 (SATF):2257-09-2 ; PHENETHYL ISOTHIOCYANATE
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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 mmHg @ 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
Synonyms   Articles   Notes   Search   Top
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).
 
 
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
Synonyms   Articles   Notes   Search   Top
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
Penta International
PHENYLETHYL ISOVALERATE FCC
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)
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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
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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
Click here to view publication 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: --
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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
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References:
 2-isothiocyanatoethylbenzene
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 2257-09-2
Pubchem (cid): 16741
Pubchem (sid): 134983956
Pherobase: View
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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 Substances Added to Food (formerly 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
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Potential Blenders and core components note
 
For Odor
floral
floral
 phenethyl formateFL/FR
 reseda absoluteFR
 furfuryl acetateFL/FR
green
1-penten-3-olFL/FR
herbal
 barosma betulina leaf oilFL/FR
malty
S-methyl methioninium chloride 
 cassis pentanoneFL/FR
 lychee mercaptan acetateFL/FR
 mango thiolFL/FR
2-methyl 5-(methyl thio) furanFL/FR
tropical
cis-galbanum oxathianeFL/FR
 
For Flavor
 
No flavor group found for these
 butyl isothiocyanateFL
 ethyl 2-(methyl thio) acetateFL
2-methyl-5-methoxythiazoleFL
4-pentenyl isothiocyanateFL
alliaceous
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
3-mercapto-2-pentanoneFL
estery
 furfuryl acetateFL/FR
green
 cassis pentanoneFL/FR
cis-galbanum oxathianeFL/FR
1-penten-3-olFL/FR
 phenethyl formateFL/FR
herbal
 barosma betulina leaf oilFL/FR
juicy
 lychee mercaptan acetateFL/FR
musty
2-methyl 5-(methyl thio) furanFL/FR
spicy
 benzyl isothiocyanateFL
sulfurous
 allyl sulfideFL
 diallyl trisulfideFL
 furfuryl methyl sulfideFL
 mango thiolFL/FR
S-methyl methioninium chloride 
vegetable
 potato butyraldehydeFL
 radish isothiocyanateFL
 
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Potential Uses:
 cauliflowerFL
 cream sour creamFL
 fruitFR
 gooseberryFL
 horseradishFL
 mustardFL
 resedaFR
 truffle 
 watercress nasturtium 
Synonyms   Articles   Notes   Search   Top
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   Articles   Notes   Search   Top
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
Synonyms   Articles   Notes   Search   Top
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.
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