4,4-Dimethylpent-1-en-3-one

Base Information

• Chemical Name: 4,4-Dimethylpent-1-en-3-one
• CAS No.: 2177-30-2
• Molecular Formula: C7H12O
• Molecular Weight: 112.172
• European Community (EC) Number: 867-664-9
• DSSTox Substance ID: DTXSID20176170
• Nikkaji Number: J371.696A
• Wikidata: Q83046493
• Mol file: 2177-30-2.mol

Synonyms:4,4-dimethylpent-1-en-3-one;2177-30-2;4,4-Dimethyl-1-penten-3-one;4,4-dimethyl-pent-1-en-3-one;1-Penten-3-one, 4,4-dimethyl-;t-butyl vinyl ketone;SCHEMBL1142747;2,2-dimethylpent-4-en-3-one;SCHEMBL22448230;DTXSID20176170;MUOKXXOKLLKNIE-UHFFFAOYSA-N;AKOS011342378;EN300-60338;Z940201244

Chemical Property of 4,4-Dimethylpent-1-en-3-one

Chemical Property:

• Vapor Pressure: 6.22mmHg at 25°C
• Boiling Point: 140.1°C at 760 mmHg
• Flash Point: 35.1°C
• PSA: 17.07000
• Density: 0.822g/cm³
• LogP: 1.78760
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 106

Purity/Quality:

99% ^*data from raw suppliers

4,4-dimethylpent-1-en-3-one ^*data from reagent 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 4,4-Dimethylpent-1-en-3-one

There total 2 articles about 4,4-Dimethylpent-1-en-3-one 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: 86.0%

4,4-dimethyl-2-pentyne (999-78-0) → 2,2-dimethyl-1-(oxiran-2-yl)propan-1-one (128075-71-8) + tert-butyl vinyl ketone (2177-30-2) + 4,4-dimethyl-2,3-pentanedione (40898-19-9) + Trimethylacetic acid (75-98-9)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); In acetone; for 48h; Yields of byproduct given;

DOI:10.1021/jo00129a010

Reference yield: 36.0%

1-bromo-4,4-dimethylpentan-3-one (56011-30-4) → tert-butyl vinyl ketone (2177-30-2) + ethyl 5-oxo-3-phenylhexanoate (127053-50-3)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; for 2h; Yield given; Ambient temperature;

DOI:10.1246/cl.1987.1283

Reference yield: 95.0%

tert-butyl vinyl ketone (2177-30-2) + 2-ethylcyclohexanone (4423-94-3) → (2S)-2-(4′,4′-dimethyl-3′-oxopentyl)-2-ethylcyclohexan-1-one

Guidance literature:

With (S)-3,3'-bis(2,4,6-tri-iso-propylphenyl)-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate; 2,6-di-tert-butyl-4-methyl-phenol; In methyl cyclohexane; at 80 ℃; for 36h; enantioselective reaction; Inert atmosphere;

DOI:10.1002/anie.201409591

upstream raw materials:

1-bromo-4,4-dimethylpentan-3-one

4,4-dimethyl-2-pentyne

Downstream raw materials:

2,2,9,9-tetramethyl-decane-3,8-dione

1-[1,3]Dioxolan-2-yl-3,3-dimethyl-butan-2-one

Trimethylacetic acid

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