4-tert-Butylphenylacetylene

• CAS: 772-38-3
• Catalog Number: ACM772383
• Category: Alkynes
• Molecular Weight: 158.24
• Molecular Formula: C₁₂H₁₄
• Hazard Statements: H315-H319-H335
• RIDADR: UN 1993C 3 / PGIII
• Symbol: GHS07

Custom Q&A

What is the molecular formula of 4-tert-Butylphenylacetylene?

The molecular formula of 4-tert-Butylphenylacetylene is C12H14.

What is the IUPAC name of 4-tert-Butylphenylacetylene?

The IUPAC name of 4-tert-Butylphenylacetylene is 1-tert-butyl-4-ethynylbenzene.

What is the InChI of 4-tert-Butylphenylacetylene?

The InChI of 4-tert-Butylphenylacetylene is InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3.

What is the InChIKey of 4-tert-Butylphenylacetylene?

The InChIKey of 4-tert-Butylphenylacetylene is ZSYQVVKVKBVHIL-UHFFFAOYSA-N.

What is the canonical SMILES of 4-tert-Butylphenylacetylene?

The canonical SMILES of 4-tert-Butylphenylacetylene is CC(C)(C)C1=CC=C(C=C1)C#C.

What is the CAS number of 4-tert-Butylphenylacetylene?

The CAS number of 4-tert-Butylphenylacetylene is 772-38-3.

What is the molecular weight of 4-tert-Butylphenylacetylene?

The molecular weight of 4-tert-Butylphenylacetylene is 158.24 g/mol.

What is the XLogP3-AA value of 4-tert-Butylphenylacetylene?

The XLogP3-AA value of 4-tert-Butylphenylacetylene is 3.8.

How many rotatable bonds are there in 4-tert-Butylphenylacetylene?

There are 2 rotatable bonds in 4-tert-Butylphenylacetylene.

Is 4-tert-Butylphenylacetylene a canonicalized compound?

Yes, 4-tert-Butylphenylacetylene is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 135883-30-6

• 772-38-3

Reference: [1] Canadian Journal of Chemistry, 2001, vol. 79, # 5-6, p. 878 - 887

Upstream Synthesis Route 2

• 945773-25-1

• 772-38-3

Reference: [1] Tetrahedron, 2007, vol. 63, # 30, p. 7018 - 7026

Downstream Synthesis Route 1

• 772-38-3

• 30095-47-7

Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 18, p. 9190 - 9195
[2] Tetrahedron, 2016, vol. 72, # 29, p. 4151 - 4158

Downstream Synthesis Route 2

• 772-38-3
• 73852-88-7

• 872690-03-4

Reference: [1]Tetrahedron Letters,2005,vol. 46,p. 8753 - 8756

Downstream Synthesis Route 3

• 772-38-3
• 51329-15-8

• 1055298-34-4
• 183210-84-6

Reference: [1]Current Patent Assignee: ABBVIE INC - US5202471, 1993, A

Downstream Synthesis Route 4

• 772-38-3
• 51329-15-8

• 1055298-35-5
• 183210-84-6

Reference: [1]Location in patent: experimental part
Wang, Yan; Liu, Jianhua; Xia, Chungu
[Tetrahedron Letters, 2011, vol. 52, # 14, p. 1587 - 1591]

* For details of the synthesis route, please refer to the original source to ensure accuracy.