Methyl 7-oxododecanoate

Base Information

• Chemical Name: Methyl 7-oxododecanoate
• CAS No.: 54527-02-5
• Molecular Formula: C13H24O3
• Molecular Weight: 228.32800
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00513009
• Nikkaji Number: J206.346H
• Wikidata: Q82372512
• Mol file: 54527-02-5.mol

Synonyms:Methyl 7-oxododecanoate;54527-02-5;DTXSID00513009;7-Oxo-dodecanoic acid methyl ester

Chemical Property of Methyl 7-oxododecanoate

Chemical Property:

• PSA: 43.37000
• LogP: 3.25930
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 228.17254462
• Heavy Atom Count: 16
• Complexity: 199

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)CCCCCC(=O)OC

Technology Process of Methyl 7-oxododecanoate

There total 3 articles about Methyl 7-oxododecanoate 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: 94.0%

2-hydroxy-2-pentylcycloheptanone (79664-89-4) → methyl 7-oxododecanoate (54527-02-5)

Guidance literature:

With lithium perchlorate; In methanol; at 30 - 34 ℃; electrolysis;

DOI:10.1021/jo00340a009

Reference yield: 75.0%

2-pentyl-1-cyclohepten-1-yl acetate (79664-92-9) → methyl 7-oxododecanoate (54527-02-5)

Guidance literature:

With lithium perchlorate; In methanol; acetic acid; at 3 - 8 ℃; electrolysis;

DOI:10.1021/jo00340a009

Reference yield:

2-(R,S)-pentylcycloheptanone (79664-95-2) → methyl 7-oxododecanoate (54527-02-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / p-TsOH / 6 h / 110 - 125 °C

2: 75 percent / LiClO₄ / methanol; acetic acid / 3 - 8 °C / electrolysis

With lithium perchlorate; toluene-4-sulfonic acid; In methanol; acetic acid;

DOI:10.1021/jo00340a009

upstream raw materials:

2-hydroxy-2-pentylcycloheptanone

2-pentyl-1-cyclohepten-1-yl acetate

2-(R,S)-pentylcycloheptanone

Refernces