Ethyl 3-oxo-2-propylheptanoate

Base Information

• Chemical Name: Ethyl 3-oxo-2-propylheptanoate
• CAS No.: 96610-56-9
• Molecular Formula: C12H22 O3
• Molecular Weight: 214.305
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00540330
• Nikkaji Number: J1.616.392I
• Mol file: 96610-56-9.mol

Synonyms:96610-56-9;ETHYL 3-OXO-2-PROPYLHEPTANOATE;3-Oxo-2-propylheptanoic Acid Ethyl Ester;ETHYL 3-BUTYL-2-PROPYL-3-OXOPROPIONATE;starbld0008293;SCHEMBL2318511;DTXSID00540330;DUPHRBMRCNWSGR-UHFFFAOYSA-N;AKOS017555661;Ethyl 2-propyl-3-butyl-3-oxo-propionate

Chemical Property of Ethyl 3-oxo-2-propylheptanoate

Chemical Property:

• Vapor Pressure: 0.018mmHg at 25°C
• Refractive Index: 1.435
• Boiling Point: 253.765°C at 760 mmHg
• Flash Point: 101.732°C
• PSA: 43.37000
• Density: 0.942g/cm³
• LogP: 2.72510
• Solubility.: Chloroform
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 214.15689456
• Heavy Atom Count: 15
• Complexity: 199

Purity/Quality:

97% ^*data from raw suppliers

3-Oxo-2-propylheptanoicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C(CCC)C(=O)OCC
• Uses: 3-Oxo-2-propylheptanoic Acid Ethyl Ester (cas# 96610-56-9) is a compound useful in organic synthesis.

Technology Process of Ethyl 3-oxo-2-propylheptanoate

There total 3 articles about Ethyl 3-oxo-2-propylheptanoate 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: 61.0%

ethyl n-valerate (539-82-2) → 3-oxo-2-propyl-heptanoic acid ethyl ester (96610-56-9)

Guidance literature:

With potassium tert-butylate; at 80 ℃; for 1h;

DOI:10.1016/S0040-4039(01)01562-3

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) + diethyl ether (60-29-7,927820-24-4) + ethyl n-valerate (539-82-2) + sodium amide → pentamide (626-97-1) + 2,2-dimethylnonane-3,5-dione (37443-49-5) + 3-oxo-2-propyl-heptanoic acid ethyl ester (96610-56-9)

Guidance literature:

Reference yield:

ethyl n-valerate (539-82-2) + sodium ethanolate (141-52-6) → 3-oxo-2-propyl-heptanoic acid ethyl ester (96610-56-9)

Guidance literature:

at 90 ℃; under 120 - 130 Torr;

DOI:10.1021/ja01289a064

upstream raw materials:

ethyl n-valerate

sodium ethanolate

3,3-dimethyl-butan-2-one

diethyl ether

Downstream raw materials:

nonanone-5