MilliporeSigma
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W203408

Sigma-Aldrich

Allyl isothiocyanate

≥95%, FCC

Synonym(s):
AITC, Oil of mustard
Linear Formula:
CH2=CHCH2NCS
CAS Number:
Molecular Weight:
99.15
FEMA Number:
2034
Beilstein:
773748
EC Number:
Council of Europe no.:
2110
MDL number:
PubChem Substance ID:
Flavis number:
12.025
NACRES:
NA.21

Quality Level

biological source

synthetic

grade

Halal
Kosher

reg. compliance

FCC
FDA 21 CFR 117
FDA 21 CFR 172.515

assay

≥95%

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)

flavors and fragrances

Documentation

see Safety & Documentation for available documents

food allergen

no known allergens

Organoleptic

horseradish; pungent

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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General description

Allyl isothiocyanate is mainly found in Brassica species such as mustard, cabbage, and broccoli. It is formed by the degradation of the glucosinolate, sinigrin. AITC shows anti-cancer and anti-microbial properties.

Packaging

500 g in glass bottle
10 kg in steel drum
1 kg in glass bottle

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.

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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).

Sensitization and desensitization to allyl isothiocyanate (mustard oil) in the nasal cavity.
Brand G & Jacquot L.
Chemical Senses, 27(7), 593-598 (2002)
Antibacterial mechanism of allyl isothiocyanate.
Lin CM, et al.
Journal of Food Protection, 63(6), 727-734 (2000)
Dong Xiao et al.
Carcinogenesis, 24(5), 891-897 (2003-05-29)
Dietary isothiocyanates (ITCs) are highly effective in affording protection against chemically induced cancers in laboratory animals. In the present study, we demonstrate that allyl isothiocyanate (AITC), a constituent of cruciferous vegetables, significantly inhibits proliferation of cultured PC-3 (androgen-independent) and LNCaP
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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