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| CAS No.: | 17159-79-4 |
|---|---|
| Name: | Ethyl 4-oxocyclohexanecarboxylate |
| Molecular Structure: | |
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| Formula: | C9H14O3 |
| Molecular Weight: | 170.208 |
| Synonyms: | 4-(Ethoxycarbonyl)-1-cyclohexanone;4-Carboethoxycyclohexanone;4-Cyclohexanonecarboxylic acid ethyl ester;4-Ethoxycarbonylcyclohexanone;4-Oxocyclohexane-1-carboxylic acid ethyl ester;4-Oxocyclohexanecarboxylic acid ethyl ester;Ethyl 4-ketocyclohexylcarboxylate;Ethyl cyclohexanone 4-carboxylate;NSC250674; |
| EINECS: | 1806241-263-5 |
| Density: | 1.083 g/cm3 |
| Melting Point: | 221-226 °C |
| Boiling Point: | 248.8 °C at 760 mmHg |
| Flash Point: | 103.8 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 43.37000 |
| LogP: | 1.30880 |
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Specification
The Ethyl 4-oxocyclohexancarboxylate with CAS registry number of 17159-79-4 is also known as Cyclohexanecarboxylicacid, 4-oxo-, ethyl ester. The IUPAC name is Ethyl 4-oxocyclohexane-1-carboxylate. It belongs to product categories of Drug Intermediates; Esters; Ring Systems. In addition, the formula is C9H14O3 and the molecular weight is 170.21. This chemical is stable at normal temperature and pressure that should be sealed in ventilated, dry place away from oxidants without light. What's more, it is insoluble in water.
Physical properties about Ethyl 4-oxocyclohexancarboxylate are: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 43.37Å2; (7)Index of Refraction: 1.464; (8)Molar Refractivity: 43.38 cm3; (9)Molar Volume: 157 cm3; (10)Polarizability: 17.19×10-24cm3; (11)Surface Tension: 37.8 dyne/cm; (12)Density: 1.083 g/cm3; (13)Flash Point: 103.8 °C; (14)Enthalpy of Vaporization: 48.6 kJ/mol; (15)Boiling Point: 248.8 °C at 760 mmHg; (16)Vapour Pressure: 0.0238 mmHg at 25 °C.
Preparation of Ethyl 4-oxocyclohexancarboxylate: it is prepared by reaction of 4-Hydroxycyclohexancarbonsaeureethylester. The reaction needs reagents Na2Cr2O7, H2SO4 and solvents diethyl ether, H2O for 2 hours. The yield is about 92%.
Uses of Ethyl 4-oxocyclohexancarboxylate: it is used to produce 4-carbethoxycyclohexanone tosylhydrazone by reaction with toluene-4-sulfonic acid hydrazide. The reaction occurs with reagent 1percent HCl and solvent ethanol with other condition of heating for 2 hours. The yield is about 68%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C1CCC(=O)CC1
2. InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
3. InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N