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Allyl isothiocyanate

PESTANAL®, analytical standard

Synonym(s):

AITC, Oil of mustard

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About This Item

Linear Formula:
CH2=CHCH2NCS
CAS Number:
Molecular Weight:
99.15
Beilstein/REAXYS Number:
773748
EC Number:
MDL number:
UNSPSC Code:
41116107
PubChem Substance ID:
NACRES:
NA.24

grade

analytical standard

Quality Level

product line

PESTANAL®

assay

99.7% (GC)

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

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)

agriculture
cleaning products
cosmetics
environmental
flavors and fragrances
food and beverages
personal care

format

neat

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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General description

Allyl isothiocyanate is a naturally occurring compound in plants which belongs to the class of cruciferae. It can also serve as a promising candidate that can show anti-cancer activity in both cultured cells and animal models.

Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Biochem/physiol Actions

Naturally occurring constituent of cruciferous vegetables.

Packaging

bottled under inert gas

Legal Information

PESTANAL is a registered trademark of Merck KGaA, Darmstadt, Germany

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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Certificates of Analysis (COA)

Lot/Batch Number

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Antibacterial mechanism of allyl isothiocyanate
Lin C-M, et al.
Journal of Food Protection, 63, 727-734 (2000)
Allyl isothiocyanate as a cancer chemopreventive phytochemical
Zhang Y, et al.
Molecular Nutrition And Food Research, 54, 127-135 (2010)
Yuesheng Zhang
Molecular nutrition & food research, 54(1), 127-135 (2009-12-05)
Allyl isothiocyanate (AITC), which occurs in many common cruciferous vegetables, is widely and often frequently consumed by humans. Besides antimicrobial activity against a wide spectrum of pathogens, it showed anticancer activity in both cultured cancer cells and animal models, although
Meng Zhao et al.
Molecular pain, 8, 55-55 (2012-07-31)
Oxaliplatin, a platinum-based chemotherapeutic agent, causes an unusual acute peripheral neuropathy. Oxaliplatin-induced acute peripheral neuropathy appears in almost all patients rapidly after infusion, and is triggered or exacerbated by cold, while its mechanisms are poorly understood. In this study, the
M Murata et al.
Free radical biology & medicine, 28(5), 797-805 (2000-04-08)
Several isothiocyanates have been proposed as promising chemopreventive agents for human cancers. However, it has been reported that allyl isothiocyanate exhibit carcinogenic potential, and benzyl isothiocyanate and phenethyl isothiocyanate have tumor-promoting activities. We investigated whether these isothiocyanates could cause DNA

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