Product Name

  • Name

    ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE 9&

  • EINECS
  • CAS No. 774-05-0
  • Article Data47
  • CAS DataBase
  • Density 1.053 g/cm3
  • Solubility
  • Melting Point
  • Formula C10H16O3
  • Boiling Point 268.7 °C at 760 mmHg
  • Molecular Weight 184.235
  • Flash Point 113.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 774-05-0 (ETHYL 2-OXO-1-CYCLOOCTANECARBOXYLATE 9&)
  • Hazard Symbols
  • Synonyms ethyl 2-oxocycloheptane-1-carboxylate;
  • PSA 43.37000
  • LogP 2.08900

Synthetic route

Diethyl carbonate
105-58-8

Diethyl carbonate

cycloheptanone

cycloheptanone

ethyl cycloheptanone-2-carboxylate
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%
1-hydroxy-1-ethoxycarbonyl-diazomethylcyclohexane
27262-60-8

1-hydroxy-1-ethoxycarbonyl-diazomethylcyclohexane

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

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

diazoacetic acid ethyl ester

4-(4-t-butyldimethylsilyloxyphenyl)cyclohexanone

4-(4-t-butyldimethylsilyloxyphenyl)cyclohexanone

ethyl cycloheptanone-2-carboxylate
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%
diazoacetic acid ethyl ester
623-73-4

diazoacetic acid ethyl ester

cyclohexanone
108-94-1

cyclohexanone

ethyl cycloheptanone-2-carboxylate
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
oxalic acid diethyl ester
95-92-1

oxalic acid diethyl ester

cycloheptanone
502-42-1

cycloheptanone

ethyl cycloheptanone-2-carboxylate
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;
diethyl suberate
2050-23-9

diethyl suberate

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
With sodium at 120 - 140℃;
chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

4-(1-cyclohepten-1-yl)morpholine
7182-08-3

4-(1-cyclohepten-1-yl)morpholine

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
(i) benzene, (ii) aq. HCl; Multistep reaction;
ethanol
64-17-5

ethanol

((1R,7R)-8,8-Dichloro-bicyclo[5.1.0]oct-1-yloxy)-trimethyl-silane
124356-14-5

((1R,7R)-8,8-Dichloro-bicyclo[5.1.0]oct-1-yloxy)-trimethyl-silane

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

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

diethyl suberate

sodium

sodium

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
at 120 - 140℃;
(cyclohept-1-en-1-yloxy)(trimethyl)silane
22081-48-7

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

ethyl cycloheptanone-2-carboxylate
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
chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

cycloheptanone
502-42-1

cycloheptanone

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

Conditions
ConditionsYield
With cetyltrimethylammonium chloride; calcium carbonate; calcium oxide In 1,4-dioxane at 25℃; for 3h; Sonication;95 %Chromat.
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

2-(3,4-dimethoxyphenyl)-ethylamine
120-20-7

2-(3,4-dimethoxyphenyl)-ethylamine

2-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-cyclohept-1-enecarboxylic acid ethyl ester
130655-37-7

2-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-cyclohept-1-enecarboxylic acid ethyl ester

Conditions
ConditionsYield
In ethanol at 100℃;100%
In ethanol at 100℃; for 2h;
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

propynoic acid ethyl ester
623-47-2

propynoic acid ethyl ester

1-((E)-2-Ethoxycarbonyl-vinyl)-2-oxo-cycloheptanecarboxylic acid ethyl ester

1-((E)-2-Ethoxycarbonyl-vinyl)-2-oxo-cycloheptanecarboxylic acid ethyl ester

Conditions
ConditionsYield
With potassium carbonate In acetone at 20℃; for 72h;99%
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

N,N-bis(ethoxymethyl)benzylamine
55686-29-8

N,N-bis(ethoxymethyl)benzylamine

C19H25NO3
1260180-26-4

C19H25NO3

Conditions
ConditionsYield
With Methyltrichlorosilane In acetonitrile double-Mannich reaction;99%
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

ethyl acrylate
140-88-5

ethyl acrylate

3-(1-ethoxycarbonyl-2-oxo-cycloheptyl)-propionic acid ethyl ester
791-33-3

3-(1-ethoxycarbonyl-2-oxo-cycloheptyl)-propionic acid ethyl ester

Conditions
ConditionsYield
With trifluoroacetic acid at 20℃; for 10h; Addition; Michael addition;97%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 20℃; for 0.5h; Michael addition;91%
With potassium tert-butylate
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

benzoic acid hydrazide
613-94-5

benzoic acid hydrazide

2-(Benzoyl-hydrazono)-cycloheptanecarboxylic acid ethyl ester

2-(Benzoyl-hydrazono)-cycloheptanecarboxylic acid ethyl ester

Conditions
ConditionsYield
In isopropyl alcohol for 0.5h; Heating;96%
chloro-trimethyl-silane
75-77-4

chloro-trimethyl-silane

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

3-<(ethoxy)(trimethylsiloxy)methylidene>-2-(trimethylsiloxy)cyclohept-1-ene
227943-23-9

3-<(ethoxy)(trimethylsiloxy)methylidene>-2-(trimethylsiloxy)cyclohept-1-ene

Conditions
ConditionsYield
Stage #1: ethyl cycloheptanone-2-carboxylate With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 1.5h; deprotonation;
Stage #2: chloro-trimethyl-silane In tetrahydrofuran at 0℃; for 2h; silylation; Further stages.;		95%
With diisopropylamine; lithium diisopropyl amide In tetrahydrofuran; hexane at 0℃; for 3h;95%
With lithium diisopropyl amide 1.) THF, 0 deg C, 1.5 h, 2.) THF, 0 deg C, 1 h; Yield given; Multistep reaction;
Stage #1: ethyl cycloheptanone-2-carboxylate With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 1.5h; deprotonation;
Stage #2: chloro-trimethyl-silane In tetrahydrofuran at 0℃; for 2h; silylation;
ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

phenylacetylene
536-74-3

phenylacetylene

1-ethyl 3-methyl (1Z)-4-oxo-2-phenylcyclonon-1-ene-1-carboxylate

1-ethyl 3-methyl (1Z)-4-oxo-2-phenylcyclonon-1-ene-1-carboxylate

Conditions
ConditionsYield
With bromopentacarbonylmanganese(I) at 80℃; for 24h; neat (no solvent);93%
With Benzyl isocyanide; bromotricarbonyl(tetrahydrofuran)rhenium(I) dimer at 40℃; for 24h;87%
2-aminopyridine
504-29-0

2-aminopyridine

ethyl cycloheptanone-2-carboxylate
774-05-0

ethyl cycloheptanone-2-carboxylate

2,3-cycloheptapyrido<1,2-a>pyrimidinone
70026-42-5

2,3-cycloheptapyrido<1,2-a>pyrimidinone

Conditions
ConditionsYield
With bismuth(III) chloride at 100℃; for 3h; Green chemistry;92%

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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