Allyl isothiocyanate
ALDRICH/377430 - 95%
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
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material. This image depicts SKU: 377430-100G.
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material. This image depicts SKU: 377430-500G.
| assay | 95% |
| bp | 150 °C (lit.) |
| contains | BHT as stabilizer |
| density | 1.013 g/mL at 25 °C (lit.) |
| form | liquid |
| functional group | amine |
| isothiocyanate | |
| InChI | 1S/C4H5NS/c1-2-3-5-4-6/h2 |
| InChI key | ZOJBYZNEUISWFT-UHFFFAOYSA |
| mp | −80 °C (lit.) |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | C=CCN=C=S |
| storage temp. | 2-8°C |
| Application: | Allyl isothiocyanate (AITC) was suitable for use in the following studies: • Quantitation of the N-acetylcysteine conjugate of AITC in human urine after ingestion of mustard. • Evaluation of the fungitoxic activity of AITC vapour on Penicillium expansum on pears, particularly on a thiabendazole (TBZ)-resistant P. expansum strain in vivo, to verify whether AITC treatment could be a substitute for TBZ. • Study of the induction of acetylation of histone in mouse erythroleukemia cells by some organosulfur compounds. |
| Biochem/physiol Actions: | Naturally occurring constituent of cruciferous vegetables. |
| Packaging: | 5, 100, 500 g in glass bottle |
| 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 | 95% |
| bp | 150 °C (lit.) |
| mp | −80 °C (lit.) |
| Density | 1.013 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| Storage Temp. | 2-8°C |
| UNSPSC | 12352100 |