Lot numbers can be found on the outside label of a product:
Methyl 2-(4-oxocyclohexyl)acetate
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CAS No. 66405-41-2
- Cat. No. CS-W006286
- Purity≥97%
- MDL No.MFCD09031995
*For research and further manufacturing use only, not for direct human use.
Structure of 66405-41-2
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General Information
- CAS No. 66405-41-2
- Cat. No. CS-W006286
- Purity ≥97%
- MDL No. MFCD09031995
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₁₄O₃
- Molecular Weight 170.21
- Synonym(s) Methyl (4-oxocyclohexyl)acetate
- SMILES COC(=O)CC1CCC(=O)CC1
Description
Methyl 2-(4-oxocyclohexyl)acetate features a cyclohexanone ring bearing a methylene-acetate side chain, enabling direct functionalization at the carbonyl and adjacent positions. This structural motif supports efficient synthesis of complex cyclic intermediates in natural product and pharmaceutical development. The ester group facilitates selective transformations under mild conditions.
Application
Methyl 2-(4-oxocyclohexyl)acetate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized cyclohexane derivatives. Its enone functionality supports conjugate additions, aldol reactions, and metal-catalyzed transformations, while the ester group permits selective reduction or derivatization. Bench-stable and readily purified by distillation or chromatography, it functions effectively in multi-step syntheses of pharmaceutical intermediates and natural product analogs.
Synthesis
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Route1
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In-stock
14199-15-6 - ~96%
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In-stock
66405-41-2
References
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RANBAXY LABORATORIES LIMITED Patent: US2011/124886 A1, 2011 ; Location in patent: Page/Page column 3 ;
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Route2
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![Methyl 2-(1,4-dioxaspiro[4.5]Decan-8-yl)acetate|CS-0450979](https://file.chemscene.com/productPIC/CS-0450979.gif)
317338-46-8 - ~99%
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In-stock
66405-41-2
References
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Daiichi Sankyo Company, Limited Patent: EP2471777 A1, 2012 ; Location in patent: Page/Page column 10 ;
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Route3
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91158-10-0 - ~49%
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In-stock
66405-41-2
References
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Seo, Jai Woong; Comninos, John S.; Chi, Dae Yoon; Kim, Dong Wook; Carlson, Kathryn E.; Katzenellenbogen, John A. Journal of Medicinal Chemistry, 2006 , vol. 49, # 8 p. 2496 - 2511
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.37
- LogP 1.3088
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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