377430

Allyl isothiocyanate

95%

• Synonym(s): AITC, Oil of mustard
• Linear Formula: CH₂=CHCH₂NCS
• CAS Number: 57-06-7
• Molecular Weight: 99.15
• Beilstein: 773748
• EC Number: 200-309-2
• MDL number: MFCD00004822
• UNSPSC Code: 12352100
• PubChem Substance ID: 24863504
• NACRES: NA.22

Properties

• Assay: 95%
• form: liquid
• contains: BHT as stabilizer
• refractive index: n20/D 1.529 (lit.)
• bp: 150 °C (lit.)
• mp: −80 °C (lit.)
• density: 1.013 g/mL at 25 °C (lit.)
• functional group: amine; isothiocyanate
• storage temp.: 2-8°C
• SMILES string: C=CCN=C=S
• InChI: 1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
• InChI key: ZOJBYZNEUISWFT-UHFFFAOYSA-N

Description

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.

Safety Information

• Pictograms: GHS02,GHS06,GHS05,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 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 Code: 3 - Flammable liquids
• WGK: WGK 3
• Flash Point(F): 113.0 °F - closed cup
• Flash Point(C): 45 °C - closed cup