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2-Phenylethyl isothiocyanate

ALDRICH/W401404 - FG

Synonym: Phenethyl isothiocyanate; 2-Phenylethyl isothiocyanate

CAS Number: 2257-09-2
Empirical Formula (Hill Notation): C9H9NS
Molecular Weight: 163.24
EC Number: 218-855-5
MDL Number: MFCD00004821
Linear Formula: C6H5CH2CH2NCS
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-W401404-SAMPLE-K 1 each
 $56.20
1/EA		 Add To Favorites
45-W401404-25G-K 25 g
 $122.00
1/EA		 Add To Favorites
45-W401404-100G-K 100 g
 $175.00
1/EA		 Add To Favorites
45-W401404-1KG-K 1 kg
 $1370.00
1/EA		 Add To Favorites

 

agency follows IFRA guidelines
application(s) flavors and fragrances
biological source synthetic
bp 139-140 °C/11 mmHg (lit.)
density 1.094 g/mL at 25 °C (lit.)
documentation see Safety & Documentation for available documents
food allergen no known allergens
fragrance allergen no known allergens
grade FG
  Fragrance grade
  Halal
  Kosher
InChI 1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI key IZJDOKYDEWTZSO-UHFFFAOYSA-N
organoleptic green; sulfurous
Quality Level 300 
  400 
refractive index n20/D 1.5888 (lit.)
reg. compliance EU Regulation 1223/2009
  EU Regulation 1334/2008 & 178/2002
SMILES string S=C=NCCc1ccccc1
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.
bp 139-140 °C/11 mmHg (lit.)
Density 1.094 g/mL at 25 °C (lit.)
Refractive Index n20/D 1.5888 (lit.)
FEMA Number 4014
UNSPSC 12164502

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