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593001

Sigma-Aldrich

4-tert-Butylphenylacetylene

96%

Synonym(s):

(4-tert-Butylphenyl)ethyne, 1-(1,1-Dimethylethyl)-4-ethynylbenzene, 1-Ethynyl-4-(t-Butyl)benzene, 1-Ethynyl-4-tert-butylbenzene, 1-tert-Butyl-4-ethynylbenzene, 4-tert-Butyl-1-ethynylbenzene, p-tert-Butylphenylacetylene

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About This Item

Linear Formula:
(CH3)3C6H4C≡CH
CAS Number:
Molecular Weight:
158.24
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

Assay

96%

form

liquid

bp

70 °C/2 mmHg (lit.)

density

0.877 g/mL at 25 °C (lit.)

SMILES string

CC(C)(C)c1ccc(cc1)C#C

InChI

1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3

InChI key

ZSYQVVKVKBVHIL-UHFFFAOYSA-N

General description

4-tert-Butylphenylacetylene can be synthesized from 4-tert-butylstyrene.

Application

4-tert-Butylphenylacetylene can be used in the synthesis of the following:
  • 1,6-bis(4-tert-butylphenyl)hexa-1,5-diyne-3,4-dione
  • 4,4′,5,5′-tetra(4-tert-butylphenylethynyl)dibenzo-24-crown-8-ether via Sonogashira coupling reaction with 4,4′,5,5′-tetraiododibenzo-24-crown-8-ether
  • 1-(4-tert-butylphenyl)-2-(4-tert-butyldimethylsiloxyphenyl)acetylene via palladium catalyzed coupling with 4-(tert-butyldimethylsiloxy)iodobenzene

Pictograms

Environment

Signal Word

Warning

Hazard Statements

Precautionary Statements

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

180.0 °F - closed cup

Flash Point(C)

82.2 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

593001-VAR:
593001-BULK:
593001-25G:
593001-5G:


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"An efficient synthesis of 4, 4', 5, 5'-tetraiododibenzo-24-crown-8 and its highly conjugated derivatives"
Pak.JJ, et al.
Tetrahedron Letters, 47(02), 233-237 (2006)
"NIR chromophores from small acetylenic building blocks: a Diels?Alder approach to octaalkynylphthalocyanines"
Faust R and Mitzel F
Journal of the Chemical Society. Perkin Transactions 1, (22), 3746-3751 (2000)
"Synthesis and gas permeation properties of poly (diphenylacetylenes) having bulky alkyl/silyl and hydroxy groups"
Hu Y, et al.
Journal of Membrane Science, 282(01), 423-429 (2006)
Li-Jing Han et al.
Dalton transactions (Cambridge, England : 2003), 49(24), 8347-8353 (2020-06-11)
A series of dinuclear platinum(ii) alkynyl complexes [Pt2L2(C[triple bond, length as m-dash]CC6H4R-4)4] (R = H 1, CH32, But3) and unusual tetranuclear Pt(ii)-Ag(i) clusters [Pt2Ag2L(C[triple bond, length as m-dash]CC6H4R-4)6] (R = H, 4; CH3, 5; But, 6), together with novel polymer
Atsushi Tamura et al.
Beilstein journal of organic chemistry, 12, 2883-2892 (2017-02-02)
Cyclodextrin (CD)-threaded polyrotaxanes (PRXs) with reactive functional groups at the terminals of the axle polymers are attractive candidates for the design of supramolecular materials. Herein, we describe a novel and simple synthetic method for end-reactive PRXs using bis(2-amino-3-phenylpropyl) poly(ethylene glycol)

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