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Sigma-Aldrich

2-Phenylethyl isothiocyanate

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Synonym(s):
Phenethyl isothiocyanate, 2-Phenylethyl isothiocyanate
Linear Formula:
C6H5CH2CH2NCS
CAS Number:
2257-09-2
Molecular Weight:
163.24
FEMA Number:
4014
Beilstein:
2084162
EC Number:
218-855-5
MDL number:
MFCD00004821
PubChem Substance ID:
24901970
Flavis number:
12.193

biological source

synthetic

Quality Level

400

grade

FG
Fragrance grade
Halal
Kosher

Agency

follows IFRA guidelines

reg. compliance

EU Regulation 1223/2009
EU Regulation 1334/2008 & 178/2002

refractive index

n20/D 1.5888 (lit.)

bp

139-140 °C/11 mmHg (lit.)

density

1.094 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

Documentation

see Safety & Documentation for available documents

food allergen

no known allergens

fragrance allergen

no known allergens

Organoleptic

green; sulfurous

SMILES string

S=C=NCCc1ccccc1

InChI

1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChI key

IZJDOKYDEWTZSO-UHFFFAOYSA-N

Gene Information

human ... CYP1A2(1544)

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General description

2-Phenylethyl isothiocyanate (2-PE ITC) is a bioactive isothiocyanate mainly found in Brassica vegetables. It is produced by the enzymatic hydrolysis of 2-phenylethyl glucosinolate. 2-PE ITC is the main compound responsible for the nematicidal effect of Brassica root tissues against (Pratylenchus neglectus Filipjev), a root-lesion nematode. This ability makes it a promising candidate for the development of soil fumigants.

Pictograms

Exclamation markHealth hazard
GHS07,GHS08

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

235.4 °F - closed cup

Flash Point(C)

113 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Evaluation of Antibacterial Activity of 3?Butenyl, 4?Pentenyl, 2?Phenylethyl, and Benzyl Isothiocyanate in Brassica Vegetables
Jang M, et al.
Journal of Food Science, 75(7) (2010)
Antibacterial activity and synergistic effect between watercress extracts, 2?phenylethyl isothiocyanate and antibiotics against 11 isolates of Escherichia coli from clinical and animal source.
Freitas E, et al.
Letters in Applied Microbiology, 57(4), 266-273 (2013)
In vitro inhibition of soil microorganisms by 2?phenylethyl isothiocyanate.
Smith BJ & Kirkegaard JA
Plant Pathology, 51(5), 585-593 (2002)
Reduced susceptibility of Brassica napus to Pratylenchus neglectus in plants with elevated root levels of 2-phenylethyl glucosinolate.
Potter MJ, et al.
Journal of Nematology, 31(3), 291-291 (1999)
Wen-jing Wu et al.
Biochemical pharmacology, 85(4), 486-496 (2012-12-12)
Platinum (Pt)-based chemotherapy is an important regimen in the clinical treatment of cancer, but development of drug resistance presents a major challenge. One key mechanism involved in resistance to Pt drugs is the decrease of intracellular Pt due to the
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