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Merck
CN

06019

Allyl isothiocyanate

purum, ≥98% (GC)

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
PubChem Substance ID:
329748191
UNSPSC Code:
12352100
Beilstein/REAXYS Number:
773748
MDL number:
MFCD00004822

Key Documents

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grade

purum

assay

≥98% (GC)

contains

0.1% BHT as stabilizer

refractive index

n20/D 1.529 (lit.), n20/D 1.530

bp

150 °C (lit.)

mp

−80 °C (lit.)

density

1.013 g/mL at 25 °C (lit.)

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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Biochem/physiol Actions

Naturally occurring constituent of cruciferous vegetables.

signalword

Danger

Hazard Classifications

Acute Tox. 2 Dermal - Acute Tox. 2 Inhalation - Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Skin Corr. 1B - Skin Sens. 1

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Anne Lerbaek et al.
Contact dermatitis, 51(2), 79-83 (2004-09-18)
Allyl isothiocyanate is present in many plants. Allergic contact dermatitis from allyl isothiocyanate is well known but infrequently reported. The aim of this study was to investigate the prevalence of contact allergy to allyl isothiocyanate in patients with suspected contact
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
Wenxuan Chen et al.
International journal of food microbiology, 155(3), 165-170 (2012-03-01)
This study investigated the antimicrobial effect of a chitosan coating+allyl isothiocyanate (AIT) and nisin against Salmonella on whole fresh cantaloupes. Cantaloupes were inoculated with a cocktail of three Salmonella strains and treated with chitosan, chitosan+AIT, chitosan+nisin, and chitosan+AIT+nisin coatings. With
D Jiao et al.
Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology, 3(6), 487-492 (1994-09-01)
Allyl isothiocyanate (AITC) is a constituent of cruciferous vegetables. It occurs widely in the human diet as a natural ingredient or food additive. AITC possesses numerous biochemical and physiological activities. It is cytotoxic and tumorigenic at high doses and also
Jessica Marie Spradley et al.
Pain, 153(9), 1890-1897 (2012-07-10)
Many acute stressors reduce pain, a phenomenon called stress-induced antinociception (SIA). Stress also is associated with increased scratching in chronic itch conditions. We investigated effects of acute stressors on facial itch and pain using a recently introduced rat model. Under
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Global Trade Item Number

SKUGTIN
1279054-25MG04061833844984
224588-5G04061838779120
V900628-5G04061832256283
224588-25G04061832242002
PHR2867-50MG04065266466430

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