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| CAS No.: | 611-10-9 |
|---|---|
| Name: | Ethyl 2-oxocyclopentanecarboxylate |
| Molecular Structure: | |
|
|
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| Formula: | C8H12O3 |
| Molecular Weight: | 156.181 |
| Synonyms: | 1-Oxocyclopentane-2-carboxylic acid ethyl ester;2-(Ethoxycarbonyl)-1-cyclopentanone;2-(Ethoxycarbonyl)cyclopentanone;2-Carbethoxy-1-cyclopentanone;2-Carbethoxycyclopentanone;2-Cyclopentanonecarboxylic acid ethyl ester;2-Oxocyclopentanecarboxylic acidethyl ester;Ethyl 1-oxocyclopentane-2-carboxylate;Ethyl 2-cyclopentanone-1-carboxylate;Ethyl 2-cyclopentanonecarboxylate;Ethyl2-oxocyclopentanoate;NSC 22055;NSC 5658;a-(Carboethoxy)cyclopentanone; |
| EINECS: | 210-253-0 |
| Density: | 1.12 g/cm3 |
| Boiling Point: | 228.2 °C at 760 mmHg |
| Flash Point: | 77.8 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless to pale yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25-36/37-26 |
| PSA: | 43.37000 |
| LogP: | 0.91870 |
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| Conditions | Yield |
|---|---|
| With sodium methylate at 150℃; | 100% |
| With sodium ethanolate at 120℃; under 7.50075 Torr; for 0.75h; | 99% |
| With potassium tert-butylate In toluene for 3h; Heating; | 98% |
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With (Bu4N)2S2O8 In 1,2-dichloro-ethane for 1.5h; Heating; | 94.3% |
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methyl 2-oxocyclopentane-1-carboxylate
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid for 24h; Heating; | 92% |
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With formaldehyd; Amberlyst 15 In water; acetone at 110℃; for 13h; | 90% |
- 16689-52-4
2-semicarbazono-cyclopentanecarboxylic acid ethyl ester
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With (Bu4N)2S2O8 In 1,2-dichloro-ethane at 80℃; for 1h; oxidative cleavage; | 88% |
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2-benzyloxyimino-cyclopentanecarboxylic acid ethyl ester
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In acetone Hydrolysis; | 85% |
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2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| indium(III) chloride In methanol; water for 1.41667h; Heating; | 84% |
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- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With lithium diisopropyl amide In tetrahydrofuran at -30℃; for 3h; | 74% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; triethylamine In dichloromethane Dieckmann cyclization; | 71% |
| at 270 - 280℃; bei der thermischen Zersetzung; |
- 611-10-9
2-ethoxycarbonyl-1-cyclopentanone
| Conditions | Yield |
|---|---|
| With water; 1-methyl-3-pentyl-1H-imidazolium tetrafluoroborate at 125℃; under 2585.74 Torr; for 0.025h; microwave irradiation; | 70% |
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Specification
The IUPAC name of this chemical is ethyl 2-oxocyclopentane-1-carboxylate. With the CAS registry number 611-10-9, it is also named as Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester. The product's categories are pharmaceutical intermediates; building blocks. Ethyl 2-oxocyclopentanecarboxylate is clear colourless to pale yellow liquid which is soluble in alcohol, ether, benzene, and insoluble in water. As its usage, it is used as intermediate in pharmaceutical synthesis and organic synthesis. And it is also used as flavor additive.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.9; (8)ACD/KOC (pH 7.4): 32.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.468; (13)Molar Refractivity: 38.77 cm3; (14)Molar Volume: 139.3 cm3; (15)Polarizability: 15.37×10-24 cm3; (16)Surface Tension: 39.5 dyne/cm; (17)Enthalpy of Vaporization: 46.48 kJ/mol; (18)Vapour Pressure: 0.0743 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 5; (21)Exact Mass: 156.078644; (22)MonoIsotopic Mass: 156.078644; (23)Topological Polar Surface Area: 43.4; (24)Heavy Atom Count: 11; (25)Complexity: 174.
Preparation of Ethyl 2-oxocyclopentanecarboxylate: It is obtained by the cyclization of hexanedioic acid diethyl ester in toluene and in the presence of sodium. The reaction temperature is 100-115 °C , reaction time is 5h, and the yield is 74-81%.
Uses of Ethyl 2-oxocyclopentanecarboxylate: It can be used in the preparation of Loxoprofen sodium. It reacts with ethyl 2-(4-chloromethylphenyl)propionate (II) by means of KOH in hot DMF gives ethyl 2-[4-(1-ethoxycarbonyl-2-oxocyclopentan-1-ylmethyl)phenyl]propionate (III), which is then hydrolyzed and decarboxylated by treatment with 47% HBr in refluxing dioxane.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe vapour and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCC)C1C(=O)CCC1;
2. InChI: InChI=1/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3.