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W203408

Sigma-Aldrich

Allyl isothiocyanate

≥95%, FCC

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
FEMA Number:
2034
Beilstein:
773748
EC Number:
200-309-2
Council of Europe no.:
2110
MDL number:
MFCD00004822
UNSPSC Code:
12164502
PubChem Substance ID:
24900811
Flavis number:
12.025
NACRES:
NA.21

biological source

synthetic

Quality Level

400

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.

Biochem/physiol Actions

Naturally occurring constituent of cruciferous vegetables.

Disclaimer

For R&D or non-EU Food use. Not for retail sale.

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

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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
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
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