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| CAS No.: | 1655-07-8 |
|---|---|
| Name: | Ethyl 2-oxocyclohexanecarboxylate |
| Article Data: | 79 |
| Molecular Structure: | |
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| Formula: | C9H14O3 |
| Molecular Weight: | 170.208 |
| Synonyms: | 2-(Ethoxycarbonyl)cyclohexanone;2-Carbethoxycyclohexanone;2-Carboethoxycyclohexanone;2-Oxocyclohexanecarboxylic acid ethyl ester;Ethyl1-oxo-2-cyclohexanecarboxylate;Ethyl 2-cyclohexanone-1-carboxylate;Ethyl 2-oxo-1-cyclohexanecarboxylate;Ethylcyclohexanone-2-carboxylate;NSC 18744; |
| EINECS: | 216-731-5 |
| Density: | 1.083 g/cm3 |
| Melting Point: | 101 °C |
| Boiling Point: | 230.687 °C at 760 mmHg |
| Flash Point: | 85 °C |
| Solubility: | Soluble in water. |
| Appearance: | Clear colorless to pale yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25-37/39-26-36 |
| PSA: | 43.37000 |
| LogP: | 1.30880 |
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Specification
The Ethyl 2-oxocyclohexanecarboxylate, with the CAS registry number 1655-07-8, is also known as Ethyl 2-cyclohexanonecarboxylate. It belongs to the product category of API Intermediates. Its EINECS registry number is 216-731-5. This chemical's molecular formula is C9H14O3 and molecular weight is 170.21. What's more, its IUPAC name is called Ethyl 2-oxocyclohexane-1-carboxylate. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Ethyl 2-oxocyclohexanecarboxylate are: (1)ACD/LogP: 0.788; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 2.34; (7)ACD/KOC (pH 5.5): 63.91; (8)ACD/KOC (pH 7.4): 63.91; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 43.384 cm3; (15)Molar Volume: 157.071 cm3; (16)Polarizability: 17.199×10-24cm3; (17)Surface Tension: 37.83 dyne/cm; (18)Density: 1.084 g/cm3; (19)Flash Point: 85 °C; (20)Enthalpy of Vaporization: 46.733 kJ/mol; (21)Boiling Point: 230.687 °C at 760 mmHg; (22)Vapour Pressure: 0.065 mmHg at 25 °C.
Preparation of Ethyl 2-oxocyclohexanecarboxylate: this chemical can be prepared heptanedioic acid diethyl ester. This reaction needs reagents sodium and absolute alcohol at temperature of 120-140 °C.
Uses of Ethyl 2-oxocyclohexanecarboxylate: it is used to produce other chemicals. For example, it can react with 4-methyl-aniline to get 2-oxo-cyclohexanecarboxylic acid p-toluidide. The reaction occurs with reagent DMAP and other condition of heating for 20 hours. The yield is 70 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection to avoid contacting with skin and eyes. You can not breathe the gas/fumes/vapour/spray. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCCCC1C(=O)OCC
(2) InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
(3) InChIKey: FGSGHBPKHFDJOP-UHFFFAOYSA-N
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