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475912

Sigma-Aldrich

Hexyl isothiocyanate

95%

Synonym(s):

1-Isothiocyanatohexane, n-Hexyl mustard oil

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About This Item

Linear Formula:
CH3(CH2)5NCS
CAS Number:
4404-45-9
Molecular Weight:
143.25
Beilstein/REAXYS Number:
1751837
EC Number:
224-549-2
MDL number:
MFCD00014445
UNSPSC Code:
12352100
PubChem Substance ID:
24871184
NACRES:
NA.22

assay

95%

refractive index

n20/D 1.493 (lit.)

bp

136-138 °C/96 mmHg (lit.)

density

0.929 g/mL at 25 °C (lit.)

SMILES string

CCCCCCN=C=S

InChI

1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChI key

WXYAXKKXIGHXDS-UHFFFAOYSA-N

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General description

Hexyl isothiocyanate (n-hexyl isothiocyanate) is an isothiocyanate derivative. It has been identified as one of the components present in the oil extracted from the Cruciferae family. On heating the mixture of n-hexyl isothiocyanate and m-chlorophenyl isothiocyanate in the temperature range of 190-230°C, n-hexyl isocyanate is obtained.

Application

Hexyl isothiocyanate may be used as a starting reagent in the synthesis of hexyl isocyanate.

pictograms

Skull and crossbones
GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 3

flash_point_f

195.8 °F - closed cup

flash_point_c

91 °C - closed cup

ppe

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

Certificates of Analysis (COA)

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Birsa ML, et al.
Science of Synthesis: Houben-Weyl Methods of Molecular Transformations, 134-134 (2014)
Moody CJ.
Comprehensive Organic Functional Group Transformations: Synthesis: carbon with two heteroatoms, each attached by a single bond, 5, 1009-1009 (1995)
Linskens H-F and Jackson JF.
Gas Chromatography/Mass Spectrometry, Volume 3 of Molecular Methods of Plant Analysis, 265-265 (2012)
Toshiro Noshita et al.
European journal of medicinal chemistry, 44(12), 4931-4936 (2009-09-01)
There is increasing demand for novel anti-inflammatory drugs with different mechanisms of action. We synthesized a series of isothiocyanates 2b-h based on 6-(methylsulfinyl)hexyl isothiocyanate (6-MITC) found in the pungent spice Wasabia japonica. Inhibitory activities against in-vitro growth of tumor cells
Krishna Jayant et al.
Cell reports, 26(1), 266-278 (2019-01-04)
Intracellular recordings in vivo remains the best technique to link single-neuron electrical properties to network function. Yet existing methods are limited in accuracy, throughput, and duration, primarily via washout, membrane damage, and movement-induced failure. Here, we introduce flexible quartz nanopipettes (inner
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