Methyl 4-oxooctanoate

Base Information

• Chemical Name: Methyl 4-oxooctanoate
• CAS No.: 4316-48-7
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID40445996
• Nikkaji Number: J132.397K
• Wikidata: Q82264552
• Mol file: 4316-48-7.mol

Synonyms:methyl 4-oxooctanoate;4316-48-7;Octanoic acid, 4-oxo-, methyl ester;Methyl 4-oxooctanaoate;SCHEMBL6862564;4-oxo-octanoic acid methyl ester;DTXSID40445996;PONRPCIHEGPNCW-UHFFFAOYSA-N;AKOS010909867

Chemical Property of Methyl 4-oxooctanoate

Chemical Property:

• Boiling Point: 72 °C(Press: 0.5 Torr)
• PSA: 43.37000
• Density: 0.9786 g/cm3
• LogP: 1.69890
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)CCC(=O)OC

Technology Process of Methyl 4-oxooctanoate

There total 1 articles about Methyl 4-oxooctanoate 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: 67.0%

pentanal (110-62-3) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → 6-hydroxydecan-5-one (6540-98-3,27620-76-4) + methyl 4-oxooctanoate (4316-48-7)

Guidance literature:

With triethylamine; 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; In various solvent(s); at 80 ℃; for 10h;

DOI:10.1002/adsc.200404123

Reference yield: 76.0%

methyl 4-oxooctanoate (4316-48-7) + alpha,3,3-trimethylcyclohexanemethanol (25225-09-6) → 1-(3,3-dimethylcyclohexyl)ethyl 4-oxooctanoate

Guidance literature:

With Zirkon-n-propylat; at 140 - 160 ℃; for 8h; under 285.029 Torr;

Reference yield:

methyl 4-oxooctanoate (4316-48-7) + phenol (108-95-2,27073-41-2) → 4,4-bis-(4-hydroxy-phenyl)-octanoic acid (83346-36-5)

Guidance literature:

With sulfuric acid; Erhitzen des Reaktionsprodukts mit wss. NaOH;

DOI:10.1021/jo01101a016

upstream raw materials:

pentanal

acrylic acid methyl ester

Downstream raw materials:

4,4-bis-(4-hydroxy-phenyl)-octanoic acid

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