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377430

Sigma-Aldrich

Allyl isothiocyanate

95%

Synonym(s):

AITC, Oil of mustard

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About This Item

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:
12352100
PubChem Substance ID:
24863504
NACRES:
NA.22

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

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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_germany

WGK 3

flash_point_f

113.0 °F - closed cup

flash_point_c

45 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
SHBQ2509
SHBQ2086
SHBQ8453
SHBP6563
SHBN1144

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Chang Liu et al.
Neuron, 109(2), 273-284 (2020-11-06)
The TRPA1 ion channel is activated by electrophilic compounds through the covalent modification of intracellular cysteine residues. How non-covalent agonists activate the channel and whether covalent and non-covalent agonists elicit the same physiological responses are not understood. Here, we report
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
Francielle de Vargas Pinheiro et al.
European journal of pharmacology, 747, 105-113 (2014-12-17)
Sympathetic fibres maintain some forms of neuropathic pain, but the underlying mechanisms are poorly understood. Therefore, this study investigated the possible involvement of transient receptor potential ankyrin 1 (TRPA1) and the role of the sympathetic nervous system (involved in sympathetically
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