2-phenethyl isothiocyanate

2-isothiocyanatoethylbenzene

CAS: 2257-09-2 C9 H9 N S MW: 163.24273000 sulfurous

Identification

Name2-phenethyl isothiocyanate
IUPAC2-isothiocyanatoethylbenzene
CAS Number2257-09-2
EINECS218-855-5
FDA UNII6U7TFK75KV
Molecular FormulaC9 H9 N S
Molecular Weight163.24273000
MDL NumberMFCD00004821
Nikkaji NumberJ41.504I
Beilstein2084162
CoE Number11495
XlogP33.50 (est)

Regulatory

JECFA Food Flavoring1563 phenethyl isothiocyanate
DG SANTE Food Flavourings12.193 phenethyl isothiocyanate
FEMA Number4014
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)2257-09-2 ; 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 mmHg @ 25.00 °C. (est)
Flash Point > 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w) 3.470
Soluble in alcohol
Similar Items note

Cosmetic Information

CosIngcosmetic data
Cosmetic Usesperfuming agents

Organoleptic Properties

Odor Description at 0.01 % in propylene glycol.

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityintravenous-mouse LD50 50 mg/kg
Dermal Toxicitysubcutaneous-mouse LD50 150 mg/kg
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavor and fragrance agents
RIFM Fragrance Material Safety AssessmentSearch
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 Concern540 (μg/person/day)
baked goods8.00000
beverages(nonalcoholic)0.15000
beverages(alcoholic)0.75000
breakfast cereal-
cheese0.18000
chewing gum8.00000
condiments / relishes-
confectionery froastings0.75000
egg products0.75000
fats / oils0.75000
fish products0.75000
frozen dairy1.50000
fruit ices-
gelatins / puddings1.50000
granulated sugar-
gravies0.75000
hard candy1.50000
imitation dairy1.00000
instant coffee / tea-
jams / jellies1.50000
meat products0.75000
milk products0.30000
nut products3.00000
other grains-
poultry-
processed fruits-
processed vegetables-
reconstituted vegetables-
seasonings / flavors8.00000
snack foods1.50000
soft candy1.50000
soups0.15000
sugar substitutes-
sweet sauces-

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Potential Uses

FL cauliflower FL cream sour cream FR fruit FL gooseberry FL horseradish FL mustard FR reseda truffle watercress nasturtium

Natural Occurrence

broccoli asparagus broccoli leaf broccoli cooked broccoli cabbage leaf cauliflower cress garden cress horseradish root mignonette PMC mushroom PMC mustard PMC mustard greens seed papaya mountain papaya radish reseda root PMC rutabaga turnup wasabi watercress herb watercress plant

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 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.