Allyl isothiocyanate
SIAL/36682 - PESTANAL®, analytical standard
Synonym: AITC; Oil of mustard
CAS Number: 57-06-7
Empirical Formula (Hill Notation): C4H5NS
Molecular Weight: 99.15
EC Number: 200-309-2
MDL Number: MFCD00004822
Linear Formula: CH2=CHCH2NCS
Product Type: Chemical
| application(s) | agriculture cleaning products cosmetics environmental flavors and fragrances food and beverages personal care |
| assay | 99.7% (GC) |
| bp | 150 °C (lit.) |
| density | 1.013 g/mL at 25 °C (lit.) |
| format | neat |
| grade | analytical standard |
| InChI | 1S/C4H5NS/c1-2-3-5-4-6/h2 |
| InChI key | ZOJBYZNEUISWFT-UHFFFAOYSA |
| mp | −80 °C (lit.) |
| product line | PESTANAL® |
| Quality Level | 100  |
| refractive index | n |
| shelf life | limited shelf life, expiry date on the label |
| SMILES string | C=CCN=C=S |
| technique(s) | gas chromatography (GC): suitable |
| HPLC: suitable |
| Application: | Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support. |
| Biochem/physiol Actions: | Naturally occurring constituent of cruciferous vegetables. |
| General description: | Allyl isothiocyanate is a naturally occurring compound in plants which belongs to the class of cruciferae. It can also serve as a promising candidate that can show anti-cancer activity in both cultured cells and animal models. |
| Legal Information: | PESTANAL is a registered trademark of Merck KGaA, Darmstadt, Germany |
| Packaging: | bottled under inert gas |
| Symbol |     GHS02,GHS05,GHS06,GHS09 |
| Signal word | Danger |
| Hazard statements | H226 - H302 - H310 + H330 - H314 - H317 - H410 |
| Precautionary statements | P210 - P273 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338 |
| Hazard Codes | T,N |
| Risk Statements | 10-23/24/25-36/37/38-42/43-50/53 |
| Safety Statements | 26-36/37-45-60-61 |
| RIDADR | UN 1545 3(6.1) / PGII |
| WGK Germany | WGK 3 |
| Flash Point(F) | 113.0 °F - closed cup |
| Flash Point(C) | 45 °C - closed cup |
| Purity | 99.7% (GC) |
| bp | 150 °C (lit.) |
| mp | −80 °C (lit.) |
| Density | 1.013 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| UNSPSC | 41116107 |