2-Methyl-5-oxopentan-2-yl acetate

Base Information

• Chemical Name: 2-Methyl-5-oxopentan-2-yl acetate
• CAS No.: 110086-93-6
• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.197
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID00695354
• Wikidata: Q82624508
• Mol file: 110086-93-6.mol

Synonyms:110086-93-6;2-Methyl-5-oxopentan-2-yl acetate;4-ACETOXY-4-METHYL-1-PENTANAL;Acetic acid 1,1-dimethyl-4-oxo-butyl ester;(2-methyl-5-oxopentan-2-yl) acetate;acetic acid (2-methyl-5-oxopentan-2-yl) ester;SCHEMBL12006013;DTXSID00695354;CCVZQYSFWDNPSH-UHFFFAOYSA-N;2-Methyl-5-oxopentan-2-ylacetate;MFCD06658283;AKOS006295364;SB30645;AS-30277;FT-0710709;(2-methyl-5-oxidanylidene-pentan-2-yl) ethanoate;A802136

Chemical Property of 2-Methyl-5-oxopentan-2-yl acetate

Chemical Property:

• Boiling Point: 219.1±23.0 °C(Predicted)
• PSA: 43.37000
• Density: 0.979±0.06 g/cm3(Predicted)
• LogP: 1.30720
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

98% ^*data from raw suppliers

4-Acetoxy-4-methyl-1-pentanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC(C)(C)CCC=O

Technology Process of 2-Methyl-5-oxopentan-2-yl acetate

There total 3 articles about 2-Methyl-5-oxopentan-2-yl acetate 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: 68.0%

4-Acetoxy-1-hydroxy-4-methylpentane (110086-92-5) → 4-Acetoxy-4-methyl-1-pentanal (110086-93-6)

Guidance literature:

With dipyridinium dichromate; In dichloromethane; for 16h; Ambient temperature;

DOI:10.1055/s-1986-31818

Reference yield:

4-methyl-1,4-pentanediol (1462-10-8) → 4-Acetoxy-4-methyl-1-pentanal (110086-93-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 91 percent / pyridine / 2 h / Heating

2: 88 percent / K₂CO₃, H₂O / methanol / 0.5 h / Ambient temperature

3: 68 percent / pyridinium dichromate / CH₂Cl₂ / 16 h / Ambient temperature

With dipyridinium dichromate; water; potassium carbonate; In pyridine; methanol; dichloromethane;

DOI:10.1055/s-1986-31818

Reference yield:

1,4-Diacetoxy-4-methylpentane (110086-91-4) → 4-Acetoxy-4-methyl-1-pentanal (110086-93-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / K₂CO₃, H₂O / methanol / 0.5 h / Ambient temperature

2: 68 percent / pyridinium dichromate / CH₂Cl₂ / 16 h / Ambient temperature

With dipyridinium dichromate; water; potassium carbonate; In methanol; dichloromethane;

DOI:10.1055/s-1986-31818

upstream raw materials:

4-Acetoxy-1-hydroxy-4-methylpentane

4-methyl-1,4-pentanediol

1,4-Diacetoxy-4-methylpentane

Refernces