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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

biological source

synthetic

Quality Level

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.[57] It is formed by the degradation of the glucosinolate, sinigrin.[91] AITC shows anti-cancer[90] and anti-microbial properties.[60]

Packaging

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

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).

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