Ethyl 2-acetylnonanoate

Base Information

• Chemical Name: Ethyl 2-acetylnonanoate
• CAS No.: 40778-30-1
• Molecular Formula: C13H24 O3
• Molecular Weight: 228.332
• Hs Code.: 2918300090
• European Community (EC) Number: 255-075-4
• NSC Number: 158608
• DSSTox Substance ID: DTXSID70866014
• Nikkaji Number: J294.757I
• Mol file: 40778-30-1.mol

Synonyms:Ethyl 2-acetylnonanoate;40778-30-1;Ethyl 2-heptylacetoacetate;2-Acetyl-Nonanoic Acid Ethyl Ester;Nonanoic acid, 2-acetyl-, ethyl ester;Ethyl 2-acetylnonan-1-oate;EINECS 255-075-4;C13H24O3;Ethyl .alpha.-n-heptylacetoacetate;Ethyl2-heptylacetoacetate;Ethyl 2-acetylnonanoate #;LEUKOTRIENEA4METHYLESTER;SCHEMBL1393537;DTXSID70866014;2-Acetylnonanoic acid ethyl ester;NSC158608;AKOS024333416;NSC 158608;NSC-158608;FT-0705110

Chemical Property of Ethyl 2-acetylnonanoate

Chemical Property:

• Vapor Pressure: 0.00841mmHg at 25°C
• Boiling Point: 266.9°Cat760mmHg
• Flash Point: 107.7°C
• PSA: 43.37000
• Density: 0.935g/cm³
• LogP: 3.11520
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 228.17254462
• Heavy Atom Count: 16
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

2-AcetylnonanoicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(C(=O)C)C(=O)OCC

Technology Process of Ethyl 2-acetylnonanoate

There total 5 articles about Ethyl 2-acetylnonanoate 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: 53.0%

1-Bromoheptane (629-04-9) + ethyl acetoacetate (141-97-9) → ethyl 2-acetylnonanoate (40778-30-1)

Guidance literature:

ethyl acetoacetate; With sodium hydride; In tetrahydrofuran; at 40 ℃; for 2h;

1-Bromoheptane; In tetrahydrofuran; at 80 ℃;

DOI:10.1016/j.bioorg.2011.10.005

Reference yield:

2-acetyl-non-2-enoic acid ethyl ester (64354-14-9) → ethyl 2-acetylnonanoate (40778-30-1)

Guidance literature:

With Pd/SrCO₃; ethanol; Hydrogenation;

Reference yield:

1-Bromoheptane (629-04-9) + sodium ethyl acetylacetate enolate (1007476-32-5) → ethyl 2-acetylnonanoate (40778-30-1)

Guidance literature:

upstream raw materials:

1-Bromoheptane

sodium ethyl acetylacetate enolate

2-acetyl-non-2-enoic acid ethyl ester

1-Iodoheptane

Downstream raw materials:

endochin

nonanoic acid

acetic acid

Decan-2-one

Refernces

• 1、 Cross, R. Matthew,Monastyrskyi, Andrii,Mutka, Tina S.,Burrows, Jeremy N.,Kyle, Dennis E.,Manetsch, Roman. "Endochin optimization: Structure-activity and structure-property relationship studies of 3-substituted 2-Methyl-4(1 H)-quinolones with antimalarial activity". scheme or table. p. 7076 - 7094. Retrieved 2010/12/25.