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Merck
CN

16313

Butyl isothiocyanate

analytical standard

Synonym(s):

Benzyl ITC, Butyl ITC, NSC 194808

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About This Item

Linear Formula:
CH3(CH2)3NCS
CAS Number:
592-82-5
Molecular Weight:
115.20
EC Number:
209-770-4
UNSPSC Code:
41116107
NACRES:
NA.24
Beilstein/REAXYS Number:
906839
MDL number:
MFCD00004824

Key Documents

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InChI key

LIMQQADUEULBSO-UHFFFAOYSA-N

InChI

1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

SMILES string

CCCCN=C=S

grade

analytical standard

assay

≥98.0% (GC)

shelf life

limited shelf life, expiry date on the label

refractive index

n20/D 1.5 (lit.)

bp

70-71 °C/35 mmHg (lit.)

density

0.955 g/mL at 25 °C (lit.)

application(s)

cleaning products
cosmetics
food and beverages
personal care

format

neat

Quality Level

100

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General description

Butyl isothiocyanate, an organic isothiocyanate, is a common volatile constituent of various vegetables and plants.

Application

Butyl isothiocyanate can be used as an analytical standard in the determination of the analyte by using the following techniques:
  • High-performance liquid chromatography (HPLC) determination of rapeseeds and rapeseed meal, and enzyme hydrolysates of Tropaeolum tuberosum.
  • Gas chromatography-mass spectrometry (GC-MS) analysis of Chinese medicinal herbs and horseradish samples.

It may also be used as an internal standard for the quantification of isothiocyanate irritant constituents in Cappers Spinoza by GC.

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

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Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Dam. 1 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

150.8 °F - closed cup

flash_point_c

66 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
BCCH1562
BCCB9411
BCBT1647

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SPME-GC-MS ANALYSIS OF HORSERADISH (ARMORACIA RUSTICANA).
D'auria M, et al.
SPME-GC-MS ANALYSIS OF HORSERADISH (ARMORACIA RUSTICANA, 16(4) (2004)
Simultaneous determination of isothiocyanates, indoles, and oxazolidinethiones in myrosinase digests of rapeseeds and rapeseed meal by HPLC
Matthaus B and Fiebig HJ
Journal of Agricultural and Food Chemistry, 44(12), 3894-3899 (1996)
Isothiocyanates and thioureas in enzyme hydrolysates of Tropaeolum tuberosum
Johns T and Towers GHN
Phytochemistry, 20(12), 2687-2689 (1981)
Determination of Three Irritant Constituents of Cappers spinoza with Capillary Gas Chromatography by Using Internal Standard Method [J]
GUO XN, et al.
Chinese Journal of Experimental Medical Formulae, 16 (2012)
Fenaroli's Handbook of Flavor Ingredients, 72(5), 307-309 (2019)
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