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Merck
CN

W442800

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
NACRES:
NA.21
PubChem Substance ID:
329830717
UNSPSC Code:
12164502
FEMA Number:
4428
Flavis number:
12.102
EC Number:
210-753-9
MDL number:
MFCD00004819
Beilstein/REAXYS Number:
386135
Organoleptic:
medicinal
Grade:
FG
Biological source:
synthetic
Food allergen:
no known allergens

Key Documents

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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

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)
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
Hussaini Syed Sha Qhattal et al.
Journal of agricultural and food chemistry, 59(23), 12396-12404 (2011-10-21)
Benzyl isothiocyanate (BITC), a compound found in cruciferous vegetables, is an effective chemopreventive agent. The objective of this study was to develop nanoemulsion formulations for the oral delivery of BITC. Optimized oil-in-water BITC nanoemulsions were prepared by a spontaneous self-nanoemulsification
Srinivas Reddy Boreddy et al.
PloS one, 6(10), e25799-e25799 (2011-10-22)
Our previous studies have shown that benzyl isothiocyanate (BITC) suppresses pancreatic tumor growth by inhibiting STAT-3; however, the exact mechanism of tumor growth suppression was not clear. Here we evaluated the effects and mechanism of BITC on pancreatic tumor angiogenesis.
Dong Xiao et al.
PloS one, 7(3), e32597-e32597 (2012-03-30)
Benzyl isothiocyanate (BITC), a constituent of edible cruciferous vegetables, inhibits growth of breast cancer cells but the mechanisms underlying growth inhibitory effect of BITC are not fully understood. Here, we demonstrate that BITC treatment causes FoxO1-mediated autophagic death in cultured
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Global Trade Item Number

SKUGTIN
W442800-SAMPLE04061838194190
W442800-100G04061838446718
W442800-25G04061838446725

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