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377430

Sigma-Aldrich

Allyl isothiocyanate

95%

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Synonym(s):
AITC, Oil of mustard
Linear Formula:
CH2=CHCH2NCS
CAS Number:
Molecular Weight:
99.15
Beilstein/REAXYS Number:
773748
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

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.)

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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This Item
W203408476013252492
Allyl isothiocyanate 95%

377430

Allyl isothiocyanate

Allyl isothiocyanate ≥95%, FCC

W203408

Allyl isothiocyanate

Isopropyl isothiocyanate 97%

476013

Isopropyl isothiocyanate

Benzyl isothiocyanate 98%

252492

Benzyl isothiocyanate

mp

−80 °C (lit.)

mp

−80 °C (lit.)

mp

-

mp

-

bp

150 °C (lit.)

bp

150 °C (lit.)

bp

29-30 °C/10 mmHg (lit.)

bp

242-243 °C (lit.)

storage temp.

2-8°C

storage temp.

2-8°C

storage temp.

-

storage temp.

2-8°C

density

1.013 g/mL at 25 °C (lit.)

density

1.013 g/mL at 25 °C (lit.)

density

0.948 g/mL at 25 °C (lit.)

density

1.125 g/mL at 25 °C (lit.)

form

liquid

form

-

form

-

form

liquid

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.

signalword

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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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
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
Antifungal vapour-phase activity of allyl-isothiocyanate against Penicillium expansum on pears.
Mari M, et al.
Plant Pathology, 51(2), 231-236 (2002)
Ying Li et al.
Journal of colloid and interface science, 438, 130-137 (2014-12-03)
Allyl isothiocyanate (AITC), an organosulfur compound in cruciferous vegetables, is a natural antimicrobial and potential chemopreventive agent. However, the instability of AITC in aqueous systems restrains its applications. In this study, oil-in-water AITC nanoemulsion was prepared by the emulsion inversion
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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