W203408

Allyl isothiocyanate

≥95%, FCC

• Synonym(s): AITC, Oil of mustard
• Linear Formula: CH₂=CHCH₂NCS
• CAS Number: 57-06-7
• Molecular Weight: 99.15
• FEMA Number: 2034
• Beilstein/REAXYS Number: 773748
• EC Number: 200-309-2
• Council of Europe no.: 2110
• MDL number: MFCD00004822
• UNSPSC Code: 12164502
• PubChem Substance ID: 24900811
• Flavis number: 12.025
• NACRES: NA.21
• organoleptic: horseradish; pungent
• grade: Halal; Kosher
• biological source: synthetic
• food allergen: no known allergens

Properties

• biological source: synthetic
• Quality Level: 400
• grade: Halal; Kosher
• reg. compliance: FCC; FDA 21 CFR 117; FDA 21 CFR 172.515
• assay: ≥95%
• 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): flavors and fragrances
• documentation: see Safety & Documentation for available documents
• food allergen: no known allergens
• organoleptic: horseradish; pungent
• 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

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.

Biochem/physiol Actions

Naturally occurring constituent of cruciferous vegetables.

Disclaimer

For R&D or non-EU Food use. Not for retail sale.

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
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter