Ethyl 3-oxoheptanoate

Base Information

• Chemical Name: Ethyl 3-oxoheptanoate
• CAS No.: 7737-62-4
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• European Community (EC) Number: 823-810-3
• DSSTox Substance ID: DTXSID50339832
• Nikkaji Number: J132.371G
• Wikidata: Q82109110
• Mol file: 7737-62-4.mol

Synonyms:Ethyl 3-oxoheptanoate;7737-62-4;Ethyl 3-Oxoenanthate;3-Oxoenanthic Acid Ethyl Ester;Heptanoic acid, 3-oxo-, ethyl ester;3-Oxoheptanoic Acid Ethyl Ester;Ethyl propylacetoacetate;Ethyl3-Oxoheptanoate;3-Ketoheptanoic Acid Ethyl Ester;MANGANESEOCTOATE;ethyl 3-ketoheptanoate;Ethyl 3-oxo-heptanoate;ethyl 3-oxo-n-heptanoate;SCHEMBL1549737;UKRVECBFDMVBPU-UHFFFAOYSA-;3-oxo-heptanoic acid ethyl ester;DTXSID50339832;MFCD00143188;AKOS015855371;HY-W081595;AS-57558;LS-74408;CS-0122109;FT-0694995;O0216;EN300-126396;F16750;Z1255442532

Chemical Property of Ethyl 3-oxoheptanoate

Chemical Property:

• Refractive Index: 1.4290 to 1.4320
• Boiling Point: 111oC / 15mmHg
• Flash Point: 86oC
• PSA: 43.37000
• Density: 0.97 g/cm3
• LogP: 1.69890
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• 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:

98%,99%, ^*data from raw suppliers

Ethyl 3-Oxoheptanoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)CC(=O)OCC

Technology Process of Ethyl 3-oxoheptanoate

There total 37 articles about Ethyl 3-oxoheptanoate 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: 98.0%

ethyl 3-oxohept-6-enoate (17605-06-0) → Ethyl 3-oxoheptanoate (7737-62-4)

Guidance literature:

With (E)-5-decene; Triethoxysilane; water; palladium diacetate; In tetrahydrofuran; for 0.5h; Ambient temperature;

DOI:10.1021/jo00298a013

Reference yield: 95.0%

hydrogen ethyl malonate (1071-46-1) + n-valeryl chloride (638-29-9) → Ethyl 3-oxoheptanoate (7737-62-4)

Guidance literature:

hydrogen ethyl malonate; With n-butyllithium; In tetrahydrofuran; hexane; at -78 - -10 ℃;

n-valeryl chloride; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Further stages.;

DOI:10.1016/j.bmc.2008.05.049

Reference yield: 93.0%

ethyl acetoacetate (141-97-9) + 1-iodo-propane (107-08-4) → Ethyl 3-oxoheptanoate (7737-62-4)

Guidance literature:

ethyl acetoacetate; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at 0 ℃; for 1h;

1-iodo-propane; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 14h; Further stages.;

DOI:10.1055/s-2006-942536

upstream raw materials:

sodium ethyl acetylacetate enolate

n-valeryl chloride

n-butylmagnesium iodide

ethyl 2-cyanoacetate

Downstream raw materials:

4-butyl-7-hydroxy-2H-2-chromenone

2-oxo-hexanal oxime

6-n-butyl-2-thio-4-hydroxypyrimidine

3-oxoheptanoic acid