Pent-4-yn-3-one, 2,2-dimethyl-

Base Information

• Chemical Name: Pent-4-yn-3-one, 2,2-dimethyl-
• CAS No.: 5891-25-8
• Molecular Formula: C7H10 O
• Molecular Weight: 110.1537
• European Community (EC) Number: 819-239-4
• DSSTox Substance ID: DTXSID40207657
• Nikkaji Number: J1.436.188J
• Wikidata: Q83081609
• Mol file: 5891-25-8.mol

Synonyms:4,4-dimethylpent-1-yn-3-one;5891-25-8;Pent-4-yn-3-one, 2,2-dimethyl-;4,4-Dimethyl-1-pentyne-3-one;SCHEMBL4161868;2,2-dimethyl-pent-4-yn-3-one;DTXSID40207657;XRWYQSOYUZOEQH-UHFFFAOYSA-N;4,4-Dimethyl-1-pentyn-3-one #;AKOS014915237;EN300-212464

Chemical Property of Pent-4-yn-3-one, 2,2-dimethyl-

Chemical Property:

• Vapor Pressure: 5.17mmHg at 25°C
• Boiling Point: 144.1°C at 760 mmHg
• Flash Point: 45.8°C
• Density: 0.881g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 110.073164938
• Heavy Atom Count: 8
• Complexity: 140

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C#C

Technology Process of Pent-4-yn-3-one, 2,2-dimethyl-

There total 7 articles about Pent-4-yn-3-one, 2,2-dimethyl- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4,4-dimethylpent-1-yn-3-ol (61317-72-4) → 4,4-dimethyl-1-pentyn-3-one (5891-25-8)

Guidance literature:

With manganese(IV) oxide; In chloroform; for 4h; Heating;

Reference yield:

pivaloyl chloride (3282-30-2) + Bis(trimethylsilyl)ethyne (14630-40-1) → 4,4-dimethyl-1-pentyn-3-one (5891-25-8)

Guidance literature:

pivaloyl chloride; Bis(trimethylsilyl)ethyne; With aluminium trichloride; In dichloromethane; at 0 - 20 ℃; for 4h;

With tetrabutyl-ammonium chloride; sodium fluoride; In diethyl ether; water;

DOI:10.1016/S0968-0896(01)00073-6

Reference yield:

4,4-dimethyl-1-(trimethylsilyl)pent-1-yn-3-one (53723-94-7) → 4,4-dimethyl-1-pentyn-3-one (5891-25-8)

Guidance literature:

With borax; In methanol;

DOI:10.1080/00397919308009803

upstream raw materials:

4,4-dimethylpent-1-yn-3-ol

pivaloyl chloride

trimethylsilylacetylene

4,4-dimethyl-1-(trimethylsilyl)pent-1-yn-3-one

Downstream raw materials:

3-tert-butyl-isoxazole

5-tert-Butyl-isoxazol

3-(2,4,6-trimethoxyphenyl)-1-t-butyl-2-propyn-1-one