Methyl 2-acetyloctanoate

Base Information

• Chemical Name: Methyl 2-acetyloctanoate
• CAS No.: 70203-04-2
• Molecular Formula: C11H20O3
• Molecular Weight: 200.278
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID70392065
• Nikkaji Number: J132.497G
• Mol file: 70203-04-2.mol

Synonyms:Methyl 2-acetyloctanoate;70203-04-2;Methyl 2-hexylacetoacetate;Methyl n-hexylacetoacetate;2-acetyl-octanoic acid methyl ester;2-propanoyloctanoate;SCHEMBL3289939;METHYL2-HEXYLACETOACETATE;DTXSID70392065;HBVHDPSYAJZFEF-UHFFFAOYSA-N;2-Acetylcaprylic acid methyl ester;AKOS015915389;AC-8414;FT-0641274;A836802

Chemical Property of Methyl 2-acetyloctanoate

Chemical Property:

• Vapor Pressure: 0.038mmHg at 25°C
• Refractive Index: 1.432
• Boiling Point: 240.4 °C at 760 mmHg
• Flash Point: 95.5 °C
• PSA: 43.37000
• Density: 0.948 g/cm³
• LogP: 2.33500
• Storage Temp.: Refrigerator
• Solubility.: Chloroform(Slightly), Ethyl Acetate (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

Methyl 3-oxodecanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 51/53-50
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C(=O)C)C(=O)OC
• Uses: Methyl 2-hexylacetoacetate is a reagent used in the preparation of agrochemicals and antimicrobial agents.

Technology Process of Methyl 2-acetyloctanoate

There total 8 articles about Methyl 2-acetyloctanoate 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: 75.0%

1-hexene (592-41-6,25067-06-5) + acetoacetic acid methyl ester (105-45-3) → 2-acetyl-octanoic acid methyl ester (70203-04-2)

Guidance literature:

With cobalt(II) acetate; In acetic acid; at 75 - 80 ℃; for 30h;

DOI:10.1016/S0040-4020(01)86573-X

Reference yield: 68.0%

1-hexene (592-41-6,25067-06-5) + acetoacetic acid methyl ester (105-45-3) → 2-acetyl-octanoic acid methyl ester (70203-04-2) + 5-Butyl-2-methyl-4,5-dihydro-furan-3-carboxylic acid methyl ester (133364-53-1) + 5-Butyl-2-hydroxy-2-methyl-tetrahydro-furan-3-carboxylic acid methyl ester (136808-92-9)

Guidance literature:

With oxygen; cobalt(II) acetate; In acetic acid; at 80 ℃; for 14h;

DOI:10.1016/S0040-4020(01)86573-X

Reference yield: 68.0%

1-Iodohexane (638-45-9) + acetoacetic acid methyl ester (105-45-3) → 2-acetyl-octanoic acid methyl ester (70203-04-2)

Guidance literature:

acetoacetic acid methyl ester; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h; Inert atmosphere;

1-Iodohexane; In N,N-dimethyl-formamide; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1002/anie.201905986

upstream raw materials:

1-hexene

acetoacetic acid methyl ester

1-bromo-hexane

1-Chlorohexane

Downstream raw materials:

methyl 2-hexyl-5-hydroxy-3-oxo-hexadecanoate

methyl octanate

3-ethoxy-4-hexyl-5-methylisoxazole

Orlistat

Refernces

• 1、 -. "Beta-ketoester compounds". Page column 13. . Retrieved 2010/11/30.
• 2、 -. "Beta-ketoester compounds". . . Retrieved 2008/06/13.