Ethyl 2-oxocylohexanecarboxylate

Name	Ethyl 2-cyclohexanonecarboxylate
Synonyms	AKOS 91391 Carbethoxycyclohexanone 2-CARBETHOXYCYCLOHEXANONE Ethyl 2-ketohexahydrobenzoate Ethyl 2-oxocylohexanecarboxylate Ethyl 2-cyclohexanonecarboxylate Ethyl-2-cyclohexanone carboxylate Ethyl 2-oxocyclohexanecarboxylate Ethyl 2-oxylcyclohexanecarboxylic Ethyl 2-cyclohexanone-1-carboxylate Ethyl 1-oxo-2-cyclohexanecarboxylate Ethyl 2-oxo-1-cyclohexanecarboxylate 2-Cyclohexanonecarboxylic acid ester ethyl (1R)-2-oxocyclohexanecarboxylate ethyl (1S)-2-oxocyclohexanecarboxylate 2-oxo-cyclohexanecarboxylicaciethylester
CAS	1655-07-8
EINECS	216-731-5
InChI	InChI=1/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3/t7-/m0/s1

Molecular Formula	C9H14O3
Molar Mass	170.21
Density	1.064 g/mL at 25 °C (lit.)
Melting Point	101 °C
Boling Point	106 °C/11 mmHg (lit.)
Flash Point	185°F
Water Solubility	Soluble in water.
Solubility	Chloroform (Sparingly), Methanol (Sparingly)
Vapor Presure	8.7Pa at 25℃
Appearance	Oil
Color	Colourless
BRN	608356
pKa	12.06±0.20(Predicted)
Storage Condition	Inert atmosphere,Room Temperature
Refractive Index	n20/D 1.477(lit.)

Hazard Symbols	Xi - Irritant
Risk Codes	36/37/38 - Irritating to eyes, respiratory system and skin.
Safety Description	S23 - Do not breathe vapour. S24/25 - Avoid contact with skin and eyes. S37/39 - Wear suitable gloves and eye/face protection S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing.
WGK Germany	3
TSCA	Yes
HS Code	29183000
Hazard Class	IRRITANT

LogP	1.08
NIST chemical information	information provided by: webbook.nist.gov (external link)
EPA chemical substance information	information provided by: ofmpeb.epa.gov (external link)
Application	ethyl 2-cyclohexanone formate is a brown oily liquid, it is obtained by extracting hydrogen with sodium hydrogen and then reacting with diethyl carbonate. It has been reported in the literature that it can be used to prepare a decabromodiphenyl ether labeled with radioactive carbon -14 using ethyl 2-cyclohexanone formate.
preparation	add diethyl carbonate (1.2 mL, mol) and ML of dry tetrahydrofuran to a ML three-necked flask, naH (60%,63G, 1.6mol) was added with stirring and the reaction was refluxed for 1h before the dropwise addition of cyclohexanone (50ml, 0.48mol) in THF (50ml) was started over about 0.5h. Reflux was continued for 1.5h after the addition was completed. After cooling, it was adjusted to Neutral with 3N hydrochloric acid, then poured into brine and extracted with dichloromethane (75ml x 3). The organic layer was dried and distilled under reduced pressure to give a brown oily liquid (66G, yield 80%) as crude ethyl 2-cyclohexanone formate, which was directly used for the next reaction.

Last Update：2024-04-10 22:29:15

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