Allyl isothiocyanate
ALDRICH/W203408 - ≥95%, FCC
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) | flavors and fragrances |
| assay | ≥95% |
| biological source | synthetic |
| bp | 150 °C (lit.) |
| density | 1.013 g/mL at 25 °C (lit.) |
| documentation | see Safety & Documentation for available documents |
| food allergen | no known allergens |
| grade | Halal |
| Kosher | |
| InChI | 1S/C4H5NS/c1-2-3-5-4-6/h2 |
| InChI key | ZOJBYZNEUISWFT-UHFFFAOYSA |
| mp | −80 °C (lit.) |
| organoleptic | horseradish; pungent |
| Quality Level | 400  |
| refractive index | n |
| reg. compliance | FCC |
| FDA 21 CFR 117 | |
| FDA 21 CFR 172.515 | |
| SMILES string | C=CCN=C=S |
| storage temp. | 2-8°C |
| Biochem/physiol Actions: | Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer. |
| General description: | Allyl isothiocyanate is mainly found in Brassica species such as mustard, cabbage, and broccoli. It is formed by the degradation of the glucosinolate, sinigrin. AITC shows anti-cancer and anti-microbial properties. |
| Packaging: | 1 kg in glass bottle |
| Packaging: | 10 kg in steel drum |
| Packaging: | 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 + P310 |
| 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 |
| FEMA Number | 2034 |
| UNSPSC | 12164502 |