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Hexyl isothiocyanate

Hexyl isothiocyanate structure

CAS No:
4404-45-9
Formula:
C7H13NS
Chemical Name:
Hexyl isothiocyanate
Synonyms:
Hexane,1-isothiocyanato-;Isothiocyanic acid,hexyl ester;1-Isothiocyanatohexane;Hexyl isothiocyanate;n-Hexyl isothiocyanate;1-Hexyl isothiocyanate;1071559-86-8
Categories:
Chemical Reagents > Organic Reagents

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Description

: Colorless to yellow liquid; sharp green, irritating aroma

Colourless to yellow liquid; sharp green irritating aroma

Hexyl isothiocyanate Basic Attributes

Molecular Weight：

143.25

Exact Mass：

143.25

BRN：

1751837

EC Number：

224-549-2

UNII：

2S7C3GA0Z5

DSSTox ID：

DTXSID50196023

HScode：

29309090

Characteristics

PSA：

44.4

XLogP3：

2.66950

Appearance：

Colourless to yellow liquid; sharp green irritating aroma

Density：

0.933 g/mL at 25 °C(lit.)

Melting Point：

83 °C

Boiling Point：

210 °C

Flash Point：

195 °F

Refractive Index：

n20/D 1.491(lit.)

Water Solubility：

Very slightly soluble in water; freely soluble in ether

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

2810

wgk germany：

hazard class code：

23/24/25-36/37/38-34-20/21/22

safety instructions：

23-26-36/37/39-45

Marks：

Precautionary statement(s)：

P261-P280-P301 + P310-P305 + P351 + P338-P311

Hazard Statements：

H301-H311-H315-H319-H331-H335

GHS Classification：

|Danger|H301 (90.91%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hexyl isothiocyanate Use and Manufacturing

Use Classification：

Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavouring Agent -> FLAVOURING_AGENT;|Flavoring Agents

Computed Properties

Molecular Weight:143.25
XLogP3:3.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:143.07687059
Monoisotopic Mass:143.07687059
Topological Polar Surface Area:44.4
Heavy Atom Count:9
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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HEXYL ISOTHIOCYANATE

CAS No.: 4404-45-9

Content: 99.00%

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