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3-Methylbutyl isothiocyanate

3-Methylbutyl isothiocyanate structure

CAS No:
628-03-5
Formula:
C6H11NS
Chemical Name:
3-Methylbutyl isothiocyanate
Synonyms:
Butane,1-isothiocyanato-3-methyl-;Isothiocyanic acid,isopentyl ester;1-Isothiocyanato-3-methylbutane;Isoamyl isothiocyanate;Isopentyl isothiocyanate;3-Methylbutyl isothiocyanate

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Description

Colorless to yellow liquid; sharp green, irritating aroma

Colourless to yellow liquid; Sharp green irritating aroma

3-Methylbutyl isothiocyanate Basic Attributes

Molecular Weight：

129.22300

Exact Mass：

129.22

UNII：

HLP916O2C9

DSSTox ID：

DTXSID00211876

HScode：

2930909090

Characteristics

PSA：

44.45000

XLogP3：

2.13530

Appearance：

Colourless to yellow liquid; Sharp green irritating aroma

Density：

0.92 g/cm3

Boiling Point：

79 °C @ Press: 12 Torr

Flash Point：

59.4ºC

Refractive Index：

1.484

Water Solubility：

Very slightly soluble in water; freely soluble in ether

Safety Information

Transport codes：

UN 2810

hazard class code：

R20/21/22

safety instructions：

26-36/37/39

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

3-Methylbutyl 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:129.23
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:129.06122053
Monoisotopic Mass:129.06122053
Topological Polar Surface Area:44.4
Heavy Atom Count:8
Complexity:92.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Methylbutyl isothiocyanate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

3-Methylbutyl isothiocyanate

SDS

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