Ethyl 4-oxoheptanoate

Base Information

• Chemical Name: Ethyl 4-oxoheptanoate
• CAS No.: 14369-94-9
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• European Community (EC) Number: 832-895-6
• DSSTox Substance ID: DTXSID90483444
• Nikkaji Number: J132.375J
• Wikidata: Q82320788
• Mol file: 14369-94-9.mol

Synonyms:ethyl 4-oxoheptanoate;14369-94-9;MFCD01320347;Heptanoic acid, 4-oxo-, ethyl ester;ethyl4-oxoheptanoate;ethyl hexan-3-onecarboxylate;SCHEMBL1604129;4-oxoheptanoic acid ethyl ester;4-oxo-heptanoic acid ethyl ester;DTXSID90483444;UEHFASAMWCNVSV-UHFFFAOYSA-N;AKOS010910511;3-oxo-hexanecarboxylic acid ethyl ester;EN300-173891;Z838956954

Chemical Property of Ethyl 4-oxoheptanoate

Chemical Property:

• Vapor Pressure: 0.0382mmHg at 25°C
• Boiling Point: 240.3oC at 760 mmHg
• Flash Point: 98oC
• PSA: 43.37000
• Density: 0.969g/cm3
• LogP: 1.69890
• XLogP3: 0.9
• 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:

97% ^*data from raw suppliers

Ethyl4-oxoheptanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)CCC(=O)OCC

Technology Process of Ethyl 4-oxoheptanoate

There total 16 articles about Ethyl 4-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: 95.0%

ethyl 2-(3-propyloxiran-2-yl)acetate → ethyl 4-oxoheptanoate (14369-94-9)

Guidance literature:

With boron trifluoride diethyl etherate; In chloroform; at 21 ℃; regioselective reaction; Cooling with ice; Inert atmosphere;

DOI:10.1021/ol201378w

Reference yield: 85.0%

ethyl 4-(tert-butyldimethylsilyloxyimino)heptanoate → ethyl 4-oxoheptanoate (14369-94-9)

Guidance literature:

With hydrogenchloride; formaldehyd; In tetrahydrofuran; at 20 ℃;

DOI:10.1002/anie.200601461

Reference yield: 51.0%

dibutylamine (111-92-2) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 4-oxoheptanoate (14369-94-9)

Guidance literature:

With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; water; In toluene; at 80 ℃; for 12h; Irradiation; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.0c02571

upstream raw materials:

malonic acid monoethyl ester

butyraldehyde

ethylfurfuryl alcohol

ethanol

Downstream raw materials:

2-ethylcyclopentane-1,3-dione

C₃₄H₂₉N₅O

C₂₉H₂₅ClN₄O

C₂₉H₂₅ClN₄O

Refernces

• 1、 Zhang, Qian,Huang, Yan,Zhan, Le-Wu,Tang, Wan-Ying,Hou, Jing,Li, Bin-Dong. "Photoredox-Catalyzed α-C(sp3)-H Activation of Unprotected Secondary Amines: Facile Access to 1,4-Dicarbonyl Compounds". supporting information. p. 7460 - 7464. Retrieved 2020/10/09.
• 2、 Yu, Fengli,Zhang, Ruili,Xie, Congxia,Yu, Shitao. "Polyether-substituted thiazolium ionic liquid catalysts - A thermoregulated phase-separable catalysis system for the Stetter reaction". experimental part. p. 1196 - 1200. Retrieved 2010/10/20.