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W442800

Sigma-Aldrich

Benzyl isothiocyanate

98%, FG

Synonym(s):

BITC, Benzyl mustard oil, Isothiocyanotaomethylbenzene

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About This Item

Linear Formula:
C6H5CH2NCS
CAS Number:
622-78-6
Molecular Weight:
149.21
FEMA Number:
4428
Beilstein/REAXYS Number:
386135
EC Number:
210-753-9
MDL number:
MFCD00004819
UNSPSC Code:
12164502
PubChem Substance ID:
329830717
Flavis number:
12.102
NACRES:
NA.21

biological source

synthetic

grade

FG

reg. compliance

EU Regulation 1334/2008 & 872/2012

assay

98%

refractive index

n20/D 1.601 (lit.)

bp

242-243 °C (lit.)

density

1.125 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

organoleptic

medicinal

storage temp.

2-8°C

SMILES string

S=C=NCc1ccccc1

InChI

1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI key

MDKCFLQDBWCQCV-UHFFFAOYSA-N

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General description

Benzyl isothiocyanate occurs naturally in papaya seeds, moringa, and cruciferous vegetables. It shows potent anti-proliferative activity against human pancreatic cancer cells.

Application

Possible applications: Mustard, horseradish, vegetative nuances for cabbage, radish and watercress, tropical papaya mouthfeel effects.

Biochem/physiol Actions

Odor at 1.0%: Vegetative cabbage and radishlike, green with a musty sulfurous earthiness reminiscent of mustard greens.
Taste at 0.5ppm: Green vegetative cabbage, kimchi, radish and wasabi-like with green leafy nuances and imparting a strong trigeminal tongue numbing and raspy sensation.

Other Notes

Natural occurrence: watercress, nasturtium, papaya and endive

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

10 - Combustible liquids

wgk_germany

WGK 3

flash_point_f

222.8 °F

flash_point_c

106 °C

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
MKBX4951V
MKBV8184V
MKBL5529V
MKBH8570V
MKBF6994V

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Benzyl isothiocyanate of papaya fruit.
Tang CS.
Phytochemistry, 10(1), 117-121 (1971)
Ji-Fan Lin et al.
Carcinogenesis, 34(2), 406-414 (2012-11-23)
Benzyl isothiocyanate (BITC) is a dietary chemopreventive agent that inhibits the growth of various human cancer cells by causing apoptotic cell death. In this study, we demonstrate that BITC not only induces apoptosis but also induces autophagy in human hormone-sensitive
Sanjay K Srivastava et al.
Carcinogenesis, 25(9), 1701-1709 (2004-05-01)
Benzyl isothiocyanate (BITC), a cruciferous vegetable-derived compound, has been shown to inhibit chemically induced cancer in animal models. Moreover, epidemiological studies have provided compelling evidence to suggest that cruciferous vegetables may be protective against cancer risk. Here, we report that
T Zhou et al.
Cell death & disease, 4, e515-e515 (2013-03-02)
Benzyl isothiocyanate (BITC) is one of the compounds of ITCs' family that has attracted a great deal of interest because of its ability to exhibit anticancer activity. In this study, we investigated the effects of BITC on cell cycle arrest
Su-Hua Huang et al.
Journal of agricultural and food chemistry, 60(2), 665-675 (2011-12-14)
Benzyl isothiocyanates (BITC), a member of the isothiocyanate (ITC) family, inhibits cell growth and induces apoptosis in many types of human cancer cell lines. The present study investigated mechanisms underlying BITC-induced apoptosis in A375.S2 human melanoma cancer cells. To observe
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