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4-Pentylphenylacetylene

4-Pentylphenylacetylene structure

CAS No:
79887-10-8
Formula:
C13H16
Chemical Name:
4-Pentylphenylacetylene
Synonyms:
Benzene,1-ethynyl-4-pentyl-;1-Ethynyl-4-pentylbenzene;4-Pentylphenylacetylene;4-(1-Pentyl)phenylacetylene;(4-Amylphenyl)acetylene
Categories:
Chemical Reagents > Organic Reagents

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Description

Colorless to yellow liquid

4-Pentylphenylacetylene Basic Attributes

Molecular Weight：

172.27

Exact Mass：

172.27

DSSTox ID：

DTXSID80379403

HScode：

2902909090

Characteristics

PSA：

XLogP3：

4.6

Appearance：

colourless to pale yellow transparent liquid

Density：

0.9±0.1 g/cm3

Melting Point：

>240 °C (decomp)

Boiling Point：

172 °C(lit.)

Flash Point：

218 °F

Refractive Index：

1.513

Storage Conditions：

StoreCold

Safety Information

wgk germany：

Marks：

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

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

4-Pentylphenylacetylene Use and Manufacturing

Methods of Manufacturing

To a solution of 4 (900 mg, 3.68 mmol) in THF (6 mL) was added a solution of n-Bu4NF in THF (1.0 M, 0.37 mL). The resulting mixture was stirred at room temperature for 1 h. After evaporation of solvent, the residue was purified by column chromatography on silica gel eluted with hexane to give 5 (615 mg, 97percent yield) as pale yellow oil. 1H NMR (CDCl3) δ 7.42 (d, J = 8.3 Hz, 2H), 7.14 (d, J = 8.3 Hz, 2H), 3.04 (s, 1H), 2.61 (t, J = 7.8 Hz, 2H), 1.65-1.57 (m, 2H), 1.36-1.26 (m, 4H), 0.90 (t, J = 6.6 Hz, 3H).

Uses

Intermediates of Liquid Crystals

Computed Properties

Molecular Weight:172.27
XLogP3:4.6
Rotatable Bond Count:5
Exact Mass:172.125200510
Monoisotopic Mass:172.125200510
Heavy Atom Count:13
Complexity:164
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 79887-10-8

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