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sec-Butyl isothiocyanate

sec-Butyl isothiocyanate structure

CAS No:
4426-79-3
Formula:
C5H9NS
Chemical Name:
sec-Butyl isothiocyanate
Synonyms:
Butane,2-isothiocyanato-;Isothiocyanic acid,sec-butyl ester;2-Isothiocyanatobutane;sec-Butyl isothiocyanate;2-Butyl isothiocyanate;1-Methylpropyl isothiocyanate;116724-11-9
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Description

Colorless to yellow liquid; sharp green, slightly irritating aroma.

Colourless to yellow liquid; Sharp green slightly irritating aroma

sec-Butyl isothiocyanate Basic Attributes

Molecular Weight：

115.2

Exact Mass：

115.20

EC Number：

224-609-8

HScode：

2930909090

Characteristics

PSA：

44.45000

XLogP3：

1.88770

Appearance：

Colourless to yellow liquid; Sharp green slightly irritating aroma

Density：

0.9322 g/cm³ @ Temp: 22 °C

Boiling Point：

62-63 °C @ Press: 21 Torr

Flash Point：

44.2ºC

Refractive Index：

1.485

Water Solubility：

Very slightly soluble in water; freely soluble in ether

Safety Information

Hazard category：

Transport codes：

2927

hazard class code：

23/24/25-36/37/38-36

safety instructions：

26-27-38

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P312, P321, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Danger|H226 (66.67%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P312, P321, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

sec-Butyl isothiocyanate Use and Manufacturing

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:115.20
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:115.04557046
Monoisotopic Mass:115.04557046
Topological Polar Surface Area:44.4
Heavy Atom Count:7
Complexity:84.1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes