ethyl3-oxocyclopentane-1-carboxylate
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ethyl3-oxocyclopentane-1-carboxylate
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CAS No:
5400-79-3
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Formula:
C8H12O3
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Chemical Name:
ethyl3-oxocyclopentane-1-carboxylate
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Synonyms:
ethyl 3-oxocyclopentanecarboxylate;ethyl 3-oxocyclopentane-1-carboxylate;3-Oxo-cyclopentanecarboxylic acid ethyl ester;Cyclopentanecarboxylic acid, 3-oxo-, ethyl ester;MLS002638139;3-oxocyclopentanecarboxylic acid ethyl ester;NSC10387;SCHEMBL337445;CHEMBL1899442;CTK4J9296
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CAS No:
ethyl3-oxocyclopentane-1-carboxylate Basic Attributes
156.18
156.078644
10387
DTXSID50278873
2918300090
Safety Information
IRRITANT
P280, P305+P351+P338, P310
H318
|Danger|H318 (97.44%): Causes serious eye damage [Danger Serious eye damage/eye irritation]|P280, P305+P351+P338, and P310|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.
ethyl3-oxocyclopentane-1-carboxylate Use and Manufacturing
General procedure: To a solution of 3-oxocyclohexane carboxylic acid (63.0g, 0.443mol) in ethanol (950mL), SOClA solution of cyclopentanone-3-carboxylic acid (5.00 g, 39 mmol), caesium carbonate (12.82 g, 39 mmol) and ethyl iodide (9.12 g, 4.75 ml, 58.5 mmol) in DMF (50 ml) was stirred at RT for 18 h. The mixture was then concentrated i. vac., the residue was taken up in toluene, the mixture was concentrated again and 2 N hydrochloric acid and EtOAc were then added. The aq. phase was extracted with EtOAc (3.x.30 ml) and the combined organic phases were washed with aq. sodium thiosulfate soln. The organic phase was dried with NaTriethylamine (3.8 g, 30 mmol, 2.0 eq.) and ethanol (754 mg, 16.37 mmol, 2.0 eq.) were subsequently added dropwise solution of 3-oxocyclopentanecarbonyl chloride (1.28 g, 8.2 mmol, 1.0 eq.) in dichloromethane (20 mL) at 0° C. A solution of 14 (240mg, 1.39mmol) and K
Computed Properties
Molecular Weight:156.18
XLogP3:0.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:156.078644241
Monoisotopic Mass:156.078644241
Topological Polar Surface Area:43.4
Heavy Atom Count:11
Complexity:174
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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ethyl3-oxocyclopentane-1-carboxylate
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