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
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- |
InChI key | IZJDOKYDEWTZSO-UHFFFAOYSA |
organoleptic | green; sulfurous |
Quality Level | 400 ![]() |
refractive index | n |
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. |
Symbol | ![]() ![]() |
Signal word | Danger |
Hazard statements | H302 + H312 + H332 - H315 - H317 - H319 - H334 - H335 |
Precautionary statements | P261 - P264 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338 |
Hazard Codes | Xn |
Risk Statements | 20/21/22-36/37/38-42 |
Safety Statements | 23-26-36 |
RIDADR | UN 2206PSN2C 6.1 / PGIII |
WGK Germany | WGK 3 |
Flash Point(F) | 235.4 °F - closed cup |
Flash Point(C) | 113 °C - closed cup |
bp | 139-140 °C/11 mmHg (lit.) |
Density | 1.094 g/mL at 25 °C (lit.) |
Refractive Index | n |
FEMA Number | 4014 |
UNSPSC | 12164502 |
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