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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:
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

Signal Word

Danger

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

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

WGK

WGK 3

Flash Point(F)

195.8 °F - closed cup

Flash Point(C)

91 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

475912-5G:
475912-VAR:
475912-BULK:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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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