Ethyl 4-oxocyclohexaneacetate

Name: Ethyl 4-oxocyclohexaneacetate
Brand: ChemScene
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CAS No. 58012-34-3
Cat. No. CS-M3542
Purity≥95%
MDL No.MFCD11045783

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 58012-34-3

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General Information

CAS No. 58012-34-3
Cat. No. CS-M3542
Purity ≥95%
MDL No. MFCD11045783
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₆O₃
Molecular Weight 184.23
Synonym(s) None
SMILES O=C(OCC)CC(CC1)CCC1=O

Description

Ethyl 4-oxocyclohexaneacetate features a cyclohexanone ring bearing an acetic ester side chain, delivering a versatile scaffold for synthetic transformations. The ketone and ester functionalities enable selective functionalization, while the cyclic framework provides rigidity beneficial in stereocontrolled synthesis. This compound serves as a key intermediate in the construction of complex natural products and pharmaceuticals.

Application

Ethyl 4-oxocyclohexaneacetate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted cyclohexane derivatives. Its α,β-unsaturated ketone functionality facilitates Michael additions, aldol reactions, and transition-metal-catalyzed couplings. The ester group offers compatibility with standard manipulations including reduction, hydrolysis, and Grignard additions. Bench-stable and readily purified by distillation or chromatography, it functions effectively in multi-step syntheses of bioactive molecules and natural product analogs.

Synthesis

Route1
- In-stock
  
  17138-28-2
- ~70%
- In-stock
  
  58012-34-3
References
- O'Neill, Paul M.; Amewu, Richard K.; Nixon, Gemma L.; ElGarah, Fatima Bousejra; Mungthin, Mathirut; Chadwick, James; Shone, Alison E.; Vivas, Livia; Lander, Hollie; Barton, Victoria; Muangnoicharoen, Sant; Bray, Patrick G.; Davies, Jill; Park, B. Kevin; Wittlin, Sergio; Brun, Reto; Preschel, Michael; Zhang, Kesheng; Ward, Stephen A. Angewandte Chemie - International Edition, 2010 , vol. 49, # 33 p. 5693 - 5697
Route2
- In-stock
  
  4746-97-8
- ~%
- In-stock
  
  58012-34-3
References
- MERCK SHARP and DOHME CORP.; ALI, Amjad; YAN, Lin; HUO, Pei; NARGUND, Ravi Patent: WO2011/146371 A1, 2011 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 43.37
LogP 1.6989
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty ring compounds Cyclohexane compounds

Key Words

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Ethyl 4-oxocyclohexaneacetate

CAS No. 58012-34-3

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