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36682

Allyl isothiocyanate

PESTANAL®, analytical standard

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
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
329755448
EC Number:
200-309-2
Beilstein/REAXYS Number:
773748
MDL number:
MFCD00004822
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grade

analytical standard

Quality Level

100

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

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

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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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCN6846
BCCK2773
BCCH9978
BCCC1214
BCBW8957

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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
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