MilliporeSigma
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36682

Supelco

Allyl isothiocyanate

PESTANAL®, analytical standard

Synonym(s):
AITC, Oil of mustard
Linear Formula:
CH2=CHCH2NCS
CAS Number:
Molecular Weight:
99.15
Beilstein:
773748
EC Number:
MDL number:
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, and antibacterial agent, which belongs to the class of cruciferae.[21] It can also serve as a promising candidate that can show anti-cancer activity in both cultured cells and animal models.[22]

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 that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.

Packaging

bottled under inert gas

Legal Information

PESTANAL is a registered trademark of Sigma-Aldrich International GmbH

Signal Word

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 Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

113.0 °F - closed cup

Flash Point(C)

45 °C - closed cup

Certificate of Analysis

Enter Lot Number to search for Certificate of Analysis (COA).

Certificate of Origin

Enter Lot Number to search for Certificate of Origin (COO).

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