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2-phenethyl isothiocyanate

Chemical Structure

General Material Information

Preferred name 2-phenethyl isothiocyanate
Trivial Name Phenethyl isothiocyanate
Short Description 2-isothiocyanatoethylbenzene
Formula C9 H9 N S
CAS Number 2257-09-2
FEMA Number 4014
Flavis Number 12.193
ECHA Number 218-855-5
FDA UNII 6U7TFK75KV
Nikkaji Number J41.504I
Beilstein Number 2084162
MDL MFCD00004821
COE Number 11495
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1563 phenethyl isothiocyanate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2257-09-2 ; PHENETHYL ISOTHIOCYANATE
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-iso thiocyanato-ethyl)-benzene
  • 2-iso thiocyanatoethyl benzene
  • (2-iso thiocyanatoethyl) benzene
  • (2-iso thiocyanatoethyl)benzene
  • 2-iso thiocyanatoethylbenzene
  • 2-isothiocyanatoethylbenzene
  • Isothiocyanic acid, phenethyl ester
  • (2-Isothiocyanatoethyl)benzene
  • β-Phenylethyl isothiocyanate
  • Phenylethyl mustard oil
  • 2-Phenylethyl isothiocyanate
  • β-Phenethyl isothiocyanate
  • NSC 87868
  • JC 5411
  • 1-(2-Isothiocyanatoethyl)benzene
  • Beta-phenylethyl isothiocyanate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

2-isothiocyanatoethylbenzene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2257-09-2
Pubchem (cid):16741
Pubchem (sid):134983956
Pherobase:View
Publications by Info
miscellaneous nitrogen derivatives
Publications by PubMed
Effects of a natural toxin on life history and gene expression of Eisenia andrei.
Antibacterial activity and synergistic effect between watercress extracts, 2-phenylethyl isothiocyanate and antibiotics against 11 isolates of Escherichia coli from clinical and animal source.
Time-related survival effects of two gluconasturtiin hydrolysis products on the terrestrial isopod Porcellio scaber.
Germination stimulants of Phelipanche ramosa in the rhizosphere of Brassica napus are derived from the glucosinolate pathway.
Evaluation of antibacterial activity of 3-butenyl, 4-pentenyl, 2-phenylethyl, and benzyl isothiocyanate in Brassica vegetables.
Sensitivity of Meloidogyne javanica and Tylenchulus semipenetrans to Isothiocyanates in Laboratory Assays.
Influence of nitrogen and sulfur on biomass production and carotenoid and glucosinolate concentrations in watercress (Nasturtium officinale R. Br.).
Biofumigation: environmental impacts on the biological activity of diverse pure and plant-derived isothiocyanates.
Suppression of inducible nitric oxide production by indole and isothiocyanate derivatives from Brassica plants in stimulated macrophages.
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.
Inhibition of lung tumorigenesis in A/J mice by N-acetyl-S-(N-2-phenethylthiocarbamoyl)-L-cysteine and myo-inositol, individually and in combination.
High-performance liquid chromatography-based determination of total isothiocyanate levels in human plasma: application to studies with 2-phenethyl isothiocyanate.
Advantageous attributes of larval whitefringed weevil, Naupactus leucoloma (Coleoptera: Curculionidae) for bioassaying soil fumigants, and responses to pure and plant-derived isothiocyanates.
Reduced Susceptibility of Brassica napus to Pratylenchus neglectus in Plants with Elevated Root Levels of 2-Phenylethyl Glucosinolate.
Attraction of northern false chinch bugNysius niger (Heteroptera: Lygaeidae) to mustard oils.
Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone in mouse lung microsomes and its inhibition by isothiocyanates.
Watercress and amphipods Potential chemical defense in a spring stream macrophyte.
Detoxification of isothiocyanate allelochemicals by glutathione transferase in three lepidopterous species.
Delineation of the intimate details of the backbone conformation of pyridine nucleotide coenzymes in aqueous solution.
Publications by US Patents
Alkenyl phenethylethers and uses thereof in combatting tobacco beetles

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 163.24273681641
Boiling Point 139 to 140°C @ 11 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.007 mmHg @ 25 °C
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.47
Solubility
alcohol Yes
water, 110 mg/L @ 20 °C (exp) Yes
heptane Yes
triacetin Yes

Organoleptic Properties

Odor Type: Sulfurous
green, horseradish, gooseberry, watercress
General comment At 0.01 % in propylene glycol. green horseradish gooseberry watercress

Occurrences

Potential Uses

Applications
Odor purposes Fruit, Reseda
Flavoring purposes Cauliflower, Cream sour cream, Gooseberry, Horseradish, Mustard
Other purposes Truffle, Watercress nasturtium
Cosmetic purposes Perfuming agents

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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: --

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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations: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