1252900-68-7|cis-Ethyl 4-hydroxy-1-methylcyclohexanecarboxylate| Ambeed

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CAS No. :	1252900-68-7
Formula :	C₁₀H₁₈O₃
M.W :	186.25
SMILES Code :	O=C(OCC)[C@@]1(CC[C@H](O)CC1)C
MDL No. :	MFCD30167030
InChI Key :	RKAZOQNUZMINIU-UHFFFAOYSA-N
Pubchem ID :	58230927

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501

Yield	Reaction Conditions	Operation in experiment
73%	With alpha-D-glucopyranose; ketoreductase 119; NADP; sodium hydroxide; In aq. phosphate buffer; dimethyl sulfoxide; for 1h;pH 7;Enzymatic reaction;	To a solution of 0.17g of KRED, 0.17g of NADP, and 0.17g of GDH (CDX-901), and 10.8g (59.7mmol) of d-glucose in 160mL of a 0.1M pH 7 phosphate buffer was added 5.00g (27.1mmol) of ketone 14 in 10mL of DMSO. The pH of the reaction mixture was monitored and adjusted as needed with 5N NaOH to maintain a constant pH of 7. After 1h, the reaction was diluted with 150mL of MTBE and the layers were separated. The aqueous layer was back extracted with 150mL of MTBE. The combined extracts were washed with 50mL of water and then with 50mL of brine. The organic layer was dried over MgSO4, filtered and concentrated under reduced pressure to afford 3.67g (73%) of 15 as an oil, which was sufficiently pure for use without further purification: 1H NMR (CDCl3, 400MHz) delta 1.15 (s, 3H), 1.16-1.38 (m, 7H), 1.66 (br s, 1H), 1.84 (m, 2H), 2.22 (m, 2H), 3.59 (m, 1H), 4.15 (q, 2H, J=7.0Hz)); 13C NMR (CDCl3, 100MHz) delta 14.1, 25.8, 27.0, 30.6, 32.6, 33.6, 42.6, 60.3, 69.8, 176.9. Anal. Calcd for C10H18O3: C, 64.49; H, 9.74. Found: C, 64.92; H, 9.66.
	With sodium tetrahydroborate; ethanol; at 0℃; for 2h;	Preparation Example 125 To a mixture of <strong>[147905-77-9]ethyl 1-methyl-4-oxocyclohexanecarboxylate</strong> (3 g) and ethanol (30 ml) was added sodium borohydride (616 mg) at 0 C., followed by stirring for 2 hours. To the reaction mixture were added water and ethyl acetate, followed by carrying out a separation of the layers using ethyl acetate, and the organic layer was washed sequentially with a saturated aqueous sodium hydrogen carbonate solution and a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate, and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=100:0 to 90:10 to 80:20) to obtain 1.27 g of ethyl cis-4-hydroxy-1-methylcyclohexanecarboxylate as a colorless oil.

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 1252900-68-7

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CAS No.: 1252900-68-7

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[ 1252900-68-7 ] Synthesis Path-Downstream 1~2

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed