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Cas Database |
| Name |
Ethyl 2-oxocycloheptanecarboxylate |
EINECS | N/A |
| CAS No. | 774-05-0 | Density | 1.053 g/cm3 |
| PSA | 43.37000 | LogP | 2.08900 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H16O3 | Boiling Point | 268.7 °C at 760 mmHg |
| Molecular Weight | 184.235 | Flash Point | 113.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
ethyl 2-oxocycloheptane-1-carboxylate; |
Article Data | 47 |
Ethyl 2-oxocycloheptanecarboxylate Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: Diethyl carbonate With sodium hydride In toluene; mineral oil at 20 - 100℃; Inert atmosphere; Stage #2: cycloheptanone In toluene; mineral oil at 100℃; for 4.5h; Inert atmosphere; | 98% |
| With sodium hydride In benzene Reflux; | 90% |
| With sodium hydride In mineral oil; benzene Reflux; | 90% |
- 27262-60-8
1-hydroxy-1-ethoxycarbonyl-diazomethylcyclohexane
- 774-05-0
ethyl cycloheptanone-2-carboxylate
| Conditions | Yield |
|---|---|
| With dirhodium tetraacetate In dichloromethane; acetonitrile for 1.75h; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-(4-t-butyldimethylsilyloxyphenyl)cyclohexanone With boron trifluoride diethyl etherate In diethyl ether for 0.333333h; Inert atmosphere; Stage #2: diazoacetic acid ethyl ester In diethyl ether at 20℃; for 12h; Inert atmosphere; | 81% |
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In diethyl ether at 0 - 20℃; for 3.25h; Inert atmosphere; | 76% |
| With boron trifluoride diethyl etherate In diethyl ether for 1h; Ambient temperature; | 74% |
| With aluminium trichloride In diethyl ether | |
| (i) nBuLi, (ii) HCl; Multistep reaction; | |
| With antimonypentachloride In dichloromethane |
| Conditions | Yield |
|---|---|
| With sodium ethanolate In ethanol at -5 - 25℃; for 5h; | 50% |
| With ethanol; sodium ethanolate Erhitzen des Reaktionsprodukts unter Zusatz von Eisen und Glaspulver; | |
| With ethanol; sodium ethanolate Erhitzen des Reaktionsprodukts; | |
| With ethanol; sodium ethanolate Erhitzen des Reaktionsprodukts unter Zusatz von Borsaeure; |
| Conditions | Yield |
|---|---|
| With sodium at 120 - 140℃; |
- 541-41-3
chloroformic acid ethyl ester
- 7182-08-3
4-(1-cyclohepten-1-yl)morpholine
- 774-05-0
ethyl cycloheptanone-2-carboxylate
| Conditions | Yield |
|---|---|
| (i) benzene, (ii) aq. HCl; Multistep reaction; |
- 64-17-5
ethanol
- 124356-14-5
((1R,7R)-8,8-Dichloro-bicyclo[5.1.0]oct-1-yloxy)-trimethyl-silane
- 774-05-0
ethyl cycloheptanone-2-carboxylate
| Conditions | Yield |
|---|---|
| With ferric nitrate (electrolysis); |
| Conditions | Yield |
|---|---|
| at 120 - 140℃; |
- 22081-48-7
(cyclohept-1-en-1-yloxy)(trimethyl)silane
- 774-05-0
ethyl cycloheptanone-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aq. NaOH, 2NEt3>Cl 2: Fe(NO3)3 / (electrolysis) View Scheme |
Ethyl 2-oxocycloheptanecarboxylate Specification
The Ethyl 2-oxocycloheptanecarboxylate is an organic compound with the formula C10H16O3. The IUPAC name of this chemical is ethyl 2-oxocycloheptane-1-carboxylate. With the CAS registry number 774-05-0, it is also named as Cycloheptanecarboxylic acid, 2-oxo-, ethyl ester. Besides, it should be stored in a dark dry and well-ventilated place.
Physical properties about Ethyl 2-oxocycloheptanecarboxylate are: (1)ACD/LogP: 1.39; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 43.37 Å2; (5)Index of Refraction: 1.461; (6)Molar Refractivity: 47.99 cm3; (7)Molar Volume: 174.8 cm3; (8)Polarizability: 19.02×10-24cm3; (9)Surface Tension: 36.4 dyne/cm; (10)Density: 1.053 g/cm3; (11)Flash Point: 113.5 °C; (12)Enthalpy of Vaporization: 50.68 kJ/mol; (13)Boiling Point: 268.7 °C at 760 mmHg; (14)Vapour Pressure: 0.00758 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(C(=O)OCC)CCCCC1
(2)InChI: InChI=1/C10H16O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3
(3)InChIKey: MKRBAWHVHOVBOQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H16O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3
(5)Std. InChIKey: MKRBAWHVHOVBOQ-UHFFFAOYSA-N
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