Ethynyl isopropyl ketone

Base Information

• Chemical Name: Ethynyl isopropyl ketone
• CAS No.: 13531-82-3
• Molecular Formula: C6H8O
• Molecular Weight: 96.1289
• Hs Code.: 2914190090
• NSC Number: 96445
• UNII: Z8DQ99H49M
• DSSTox Substance ID: DTXSID40159309
• Nikkaji Number: J102.032C
• Wikidata: Q83027613
• Mol file: 13531-82-3.mol

Synonyms:Ethynyl isopropyl ketone;13531-82-3;1-Pentyn-3-one, 4-methyl-;4-Methyl-1-pentyn-3-one;Z8DQ99H49M;Pent-4-yn-3-one, 2-methyl-;NSC-96445;4-methylpent-1-yn-3-one;NSC96445;4-Methylpentyn-3-one;UNII-Z8DQ99H49M;4-Methyl-pent-1-yn-3-one;DTXSID40159309;MFCD18711783;NSC 96445;AKOS006344669;InChI=1/C6H8O/c1-4-6(7)5(2)3/h1,5H,2-3H

Chemical Property of Ethynyl isopropyl ketone

Chemical Property:

• Vapor Pressure: 11.2mmHg at 25°C
• Refractive Index: 1.422
• Boiling Point: 127.3 °C at 760 mmHg
• Flash Point: 37.9 °C
• PSA: 17.07000
• Density: 0.883 g/cm³
• LogP: 0.84470
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 96.057514874
• Heavy Atom Count: 7
• Complexity: 113

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(=O)C#C

Technology Process of Ethynyl isopropyl ketone

There total 5 articles about Ethynyl isopropyl ketone 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: 73.0%

4-methylpent-1-yn-3-ol (565-68-4) → 4-methylpent-1-yn-3-one (13531-82-3)

Guidance literature:

With Jones reagent; In acetone;

DOI:10.1016/j.tetlet.2009.02.046

Reference yield:

isobutyryl chloride (79-30-1) + Bis(trimethylsilyl)ethyne (14630-40-1) → 4-methylpent-1-yn-3-one (13531-82-3)

Guidance literature:

isobutyryl 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-methyl-1-(trimethylsilyl)pent-1-yn-3-one (53210-05-2) → 4-methylpent-1-yn-3-one (13531-82-3)

Guidance literature:

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

DOI:10.1039/b001329n

upstream raw materials:

4-methylpent-1-yn-3-ol

4-methyl-1-(trimethylsilyl)pent-1-yn-3-one

isobutyryl chloride

Bis(trimethylsilyl)ethyne

Downstream raw materials:

4-benzyl-4-(4-methyl-3-oxo-pent-1-en-t-yl)-2-phenyl-4H-oxazol-5-one

4-(1-butyl-cyclohexyl)-4-(4-methyl-3-oxo-pent-1-en-t-yl)-2-phenyl-4H-oxazol-5-one

(E)-2-(Hydroxy-phenyl-methyl)-1-iodo-4-methyl-pent-1-en-3-one

(Z)-2-(Hydroxy-phenyl-methyl)-1-iodo-4-methyl-pent-1-en-3-one