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774-05-0

Basic Information
CAS No.: 774-05-0
Name: ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE 9&
Article Data: 47
Molecular Structure:
Molecular Structure of 774-05-0 (ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE  9&)
Formula: C10H16O3
Molecular Weight: 184.235
Synonyms: ethyl 2-oxocycloheptane-1-carboxylate;
Density: 1.053 g/cm3
Boiling Point: 268.7 °C at 760 mmHg
Flash Point: 113.5 °C
PSA: 43.37000
LogP: 2.08900
Synthetic route
105-58-8

Diethyl carbonate

cycloheptanone

cycloheptanone

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
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
ConditionsYield
With dirhodium tetraacetate In dichloromethane; acetonitrile for 1.75h;97%
623-73-4

diazoacetic acid ethyl ester

4-(4-t-butyldimethylsilyloxyphenyl)cyclohexanone

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
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%
623-73-4

diazoacetic acid ethyl ester

108-94-1

cyclohexanone

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
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
95-92-1

oxalic acid diethyl ester

502-42-1

cycloheptanone

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
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;
2050-23-9

diethyl suberate

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
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
ConditionsYield
(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
ConditionsYield
With ferric nitrate (electrolysis);
2050-23-9

diethyl suberate

sodium

sodium

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
at 120 - 140℃;
22081-48-7

(cyclohept-1-en-1-yloxy)(trimethyl)silane

774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. NaOH, 2NEt3>Cl
2: Fe(NO3)3 / (electrolysis)
View Scheme
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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