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Ethyl2-oxohexanoate

Ethyl2-oxohexanoate structure

CAS No:
5753-96-8
Formula:
C8H14O3
Chemical Name:
Ethyl2-oxohexanoate
Synonyms:
Ethyl 2-oxohexanoate;ethyl alpha-ketocaproate;2-ketoHexanoicacidethylester;2-Oxyhexanoic acid ethyl ester;2-Ketocaproic acid ethyl ester;2-oxohexanoic acid ethyl ester
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Pale yellow liquid

Ethyl2-oxohexanoate Basic Attributes

Molecular Weight：

158.2

Exact Mass：

158.094299

DSSTox ID：

DTXSID90437028

HScode：

2918300090

Characteristics

PSA：

43.4

XLogP3：

1.7

Density：

1.0±0.1 g/cm3

Boiling Point：

211.7°C at 760 mmHg

Flash Point：

81.3±15.9 °C

Refractive Index：

1.421

Ethyl2-oxohexanoate Use and Manufacturing

A stirred solution of copper iodide (2.29 g, 12 mmol) in anhydrous tetrahydrofuran was cooled to 25° C. and slowly treated dropwise with a 0.5 M tetrahydrofuran solution of 21 (24 mL, 12 mmol). After complete addition, the reaction mixture was allowed to warm to 0° C., stirred at this temperature for 20 min, and again cooled back to 25° C. The reaction mixture was treated dropwise with 20 (1.37 g, 10 mmol) and stirred at 25° C. for 3 h. The reaction mixture was allowed to warm to room temperature, quenched with saturated aqueous ammonium chloride, and the aqueous layer was extracted with diethyl ether. The combined organics were washed with brine, filtered, dried with sodium sulfate, and concentrated in vacuo. The crude material was purified by ISCO flash column chromatography using prepacked RediSep silica gel columns (gradient elution, 0-->20percent ethyl acetate in hexanes) to afford the title compound 22 (0.60 g, 37percent) as a colorless oil.

Computed Properties

Molecular Weight:158.19
XLogP3:1.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:158.094294304
Monoisotopic Mass:158.094294304
Topological Polar Surface Area:43.4
Heavy Atom Count:11
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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