CAS No.58012-34-3,ethyl 4-oxocyclohexaneacetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58012-34-3
Name:	ethyl 4-oxocyclohexaneacetate
Article Data:	21

Formula:	C₁₀H₁₆O₃
Molecular Weight:	184.235
Synonyms:	Ethyl (4-oxocyclohexyl)acetate;Ethyl 2-(4-oxocyclohexyl)acetate;Ethyl 4-oxocyclohexaneacetate;
Density:	1.041 g/cm³
Boiling Point:	265.477 °C at 760 mmHg
Flash Point:	111.754 °C
PSA:	43.37000
LogP:	1.69890

Synthetic route

: 62141-26-8
ethyl 1,4-dioxaspiro[4.5]dec-8-ylacetate

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone for 2h; Heating / reflux;	94%
With hydrogenchloride; water at 20℃;	94%
With hydrogenchloride; water In acetone for 2h; Product distribution / selectivity; Heating / reflux;	94%

: 62141-22-4
2-(4-hydroxycyclohexyl)acetic acid ethyl ester

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
With sodium hypochlorite In acetic acid at 30℃; Product distribution / selectivity;	92%

: 17138-28-2
(4-hydroxy-phenyl)-acetic acid ethyl ester

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In 1,4-dioxane at 90℃;	70%

periodinan: periodinan

: 17138-28-2
(4-hydroxy-phenyl)-acetic acid ethyl ester

A: 62141-22-4
2-(4-hydroxycyclohexyl)acetic acid ethyl ester

B: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
In dichloromethane

...Expand

: 2564-83-2
2,2,6,6-tetramethyl-piperidine-N-oxyl

: ethyl dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.1(3,7)]decan]-4-ylacetate

A: 1338604-84-4
C19H33NO3

B: 1338604-90-2
C19H35NO5

C: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
With iron(II) bromide In tetrahydrofuran at 20℃; for 24h; Inert atmosphere;

...Expand

: 4746-97-8
cyclohexanedione monoethylene ketal

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran / 0.5 h / 0 °C 1.2: 1 h / 0 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 3 h / 20 °C / 760.05 Torr 3.1: formic acid / water / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.5 h / 0 °C 1.2: 3.17 h / 0 °C 2.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 1810.07 Torr 3.1: hydrogenchloride / water; acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 1 h / 0 °C 1.2: 0 - 20 °C 2.1: palladium on activated charcoal; hydrogen / methanol / 3 h / 20 °C 3.1: hydrogenchloride / water / 70 °C View Scheme

: 51656-91-8
ethyl 1,4-dioxaspiro[4,5]dec-8-ylideneacetate

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 3 h / 20 °C / 760.05 Torr 2: formic acid / water / 20 °C View Scheme
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 1810.07 Torr 2: hydrogenchloride / water; acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / methanol / 3 h / 20 °C 2: hydrogenchloride / water / 70 °C View Scheme

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

: 105-56-6
ethyl 2-cyanoacetate

: 835632-32-1
ethyl 2-amino-6-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Conditions

Conditions	Yield
With morpholine; disulfur In ethanol at 20℃; for 72h;	100%

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

: 62141-22-4
2-(4-hydroxycyclohexyl)acetic acid ethyl ester

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate at 20℃; for 13h;	99%
With sodium tetrahydroborate In methanol at 20℃; for 13h;	99%
With sodium tetrahydroborate; ethanol In ethanol at 0℃; for 2h; Inert atmosphere;	92%
With methanol; sodium tetrahydroborate at 0℃; for 2h;

: 58012-34-3
ethyl 4-oxocyclohexaneacetate

: 26088-72-2
ethyl-1,2,3,4-tetrahydro-1H-carbazol-3-yl acetate

Conditions

Conditions	Yield
	90%

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Specification

The 4-Oxocyclohexaneacetic acid ethyl ester, with the CAS registry number 58012-34-3, is also known as Ethyl 2-(4-oxocyclohexyl)acetate. This chemical's molecular formula is C₁₀H₁₆O₃ and molecular weight is 184.23. What's more, its systematic name is Ethyl (4-oxocyclohexyl)acetate.

Physical properties of 4-Oxocyclohexaneacetic acid ethyl ester are: (1)ACD/LogP: 1.064; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 3.79; (6)ACD/BCF (pH 7.4): 3.79; (7)ACD/KOC (pH 5.5): 90.35; (8)ACD/KOC (pH 7.4): 90.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 48.168 cm³; (15)Molar Volume: 177.019 cm³; (16)Polarizability: 19.095×10^-24cm³; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.041 g/cm³; (19)Flash Point: 111.754 °C; (20)Enthalpy of Vaporization: 50.341 kJ/mol; (21)Boiling Point: 265.477 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC1CCC(=O)CC1)OCC
(2)Std. InChI: InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
(3)Std. InChIKey: XHNJFNLTFMAPQB-UHFFFAOYSA-N