377430
Allyl isothiocyanate
95%
Synonym(s):
AITC, Oil of mustard
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About This Item
Linear Formula:
CH2=CHCH2NCS
CAS Number:
Molecular Weight:
99.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
200-309-2
Beilstein/REAXYS Number:
773748
MDL number:
Assay:
95%
Form:
liquid
Quality Level
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
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.
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Danger
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
WGK 3
flash_point_f
113.0 °F - closed cup
flash_point_c
45 °C - closed cup
Regulatory Information
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I M Bruggeman et al.
Toxicology and applied pharmacology, 83(2), 349-359 (1986-04-01)
Ally isothiocyanate has been reported to be a bladder carcinogen in male rats. On the other hand, benzyl isothiocyanate is an anti-carcinogen. These contradicting properties led us to investigate the cytotoxicity of these compounds in RL-4 rat hepatocytes. Since conjugation
Antifungal vapour-phase activity of allyl-isothiocyanate against Penicillium expansum on pears.
Mari M, et al.
Plant Pathology, 51(2), 231-236 (2002)
Jill M Recla et al.
Pain, 160(8), 1740-1753 (2019-07-25)
Identification of genetic variants that influence susceptibility to pain is key to identifying molecular mechanisms and targets for effective and safe therapeutic alternatives to opioids. To identify genes and variants associated with persistent pain, we measured late-phase response to formalin
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 377430-500G | 04061837247378 |
| 377430-100G | 04061831835618 |
| 377430-5G | 04061837247385 |