36682

Allyl isothiocyanate

PESTANAL^®, analytical standard

• Synonym(s): AITC, Oil of mustard
• Linear Formula: CH₂=CHCH₂NCS
• CAS Number: 57-06-7
• Molecular Weight: 99.15
• Beilstein/REAXYS Number: 773748
• EC Number: 200-309-2
• MDL number: MFCD00004822
• UNSPSC Code: 41116107
• PubChem Substance ID: 329755448
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• product line: PESTANAL^®
• assay: 99.7% (GC)
• shelf life: limited shelf life, expiry date on the label
• technique(s): HPLC: suitable; gas chromatography (GC): suitable
• refractive index: n20/D 1.529 (lit.)
• bp: 150 °C (lit.)
• mp: −80 °C (lit.)
• density: 1.013 g/mL at 25 °C (lit.)
• application(s): agriculture; cleaning products; cosmetics; environmental; flavors and fragrances; food and beverages; personal care
• format: neat
• SMILES string: C=CCN=C=S
• InChI: 1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
• InChI key: ZOJBYZNEUISWFT-UHFFFAOYSA-N

Description

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.

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.

Packaging

bottled under inert gas

Legal Information

PESTANAL is a registered trademark of Merck KGaA, Darmstadt, Germany

Safety Information

• pictograms: GHS02,GHS06,GHS05,GHS09
• signalword: Danger
• hcodes: H226,H302,H310 + H330,H314,H317,H410
• pcodes: P210 - P273 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 2 Dermal - Acute Tox. 2 Inhalation - Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1B - Skin Sens. 1
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 3
• flash_point_f: 113.0 °F - closed cup
• flash_point_c: 45 °C - closed cup