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Pentyl isothiocyanate

Pentyl isothiocyanate structure

CAS No:
629-12-9
Formula:
C6H11NS
Chemical Name:
Pentyl isothiocyanate
Synonyms:
Pentane,1-isothiocyanato-;Isothiocyanic acid,pentyl ester;1-Isothiocyanatopentane;Pentyl isothiocyanate;n-Pentyl isothiocyanate;Amyl isothiocyanate;1-Pentyl isothiocyanate

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Description

Colorless to yellow liquid; sharp green irritating aroma

Colourless to yellow liquid; Sharp green irritating aroma

Pentyl isothiocyanate Basic Attributes

Molecular Weight：

129.22300

Exact Mass：

129.22

EC Number：

211-075-6

UNII：

KL6U8NL15R

DSSTox ID：

DTXSID10212071

Characteristics

PSA：

44.45000

XLogP3：

2.27940

Appearance：

Colourless to yellow liquid; Sharp green irritating aroma

Density：

0.93

Boiling Point：

91-94 °C @ Press: 28-30 Torr

Flash Point：

32°C

Refractive Index：

1.4965

Water Solubility：

Very slightly soluble in water; freely soluble in ether

Safety Information

Packing level：

III

Hazard category：

Transport codes：

3080

hazard class code：

R10

safety instructions：

S26-S36/37/39

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Pentyl 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
XLogP3:3.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:129.06122053
Monoisotopic Mass:129.06122053
Topological Polar Surface Area:44.4
Heavy Atom Count:8
Complexity:84.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Pentyl isothiocyanate

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

Pentyl isothiocyanate

SDS

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