Lot numbers can be found on the outside label of a product:
Methyl 2-oxocyclohexane-1-carboxylate
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CAS No. 41302-34-5
- Cat. No. CS-0054169
- Purity≥96%
- MDL No.MFCD00077699
*For research and further manufacturing use only, not for direct human use.
Structure of 41302-34-5
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General Information
- CAS No. 41302-34-5
- Cat. No. CS-0054169
- Purity ≥96%
- MDL No. MFCD00077699
- Storage -20°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₁₂O₃
- Molecular Weight 156.18
- Synonym(s) Methyl 2-oxocyclohexanecarboxylate
- SMILES COC(=O)C1CCCCC1=O
Description
Methyl 2-oxocyclohexane-1-carboxylate features a cyclohexanone ring with a strategically positioned ester group, enabling direct functionalization at the alpha carbon. This configuration supports efficient enolization and subsequent nucleophilic substitution, making it ideal for constructing complex carbocyclic frameworks in natural product synthesis and medicinal chemistry applications.
Application
Methyl 2-oxocyclohexane-1-carboxylate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to cyclohexanone derivatives and functionalized heterocycles. Its α,β-unsaturated carbonyl system facilitates Michael additions, aldol condensations, and metal-catalyzed couplings. The ester group provides a handle for selective reduction or hydrolysis, while the cyclic ketone offers stability and predictable reactivity under standard conditions. This compound is valued for its bench-stable nature and compatibility with diverse transformation protocols in medicinal chemistry and process development workflows.
Synthesis
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Route1
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108-94-1 -
616-38-6
- ~90%
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In-stock
41302-34-5
References
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Saito, Akira; Zheng, Suqing; Takahashi, Motohiro; Li, Wei; Ojima, Iwao; Honda, Tadashi Synthesis (Germany), 2013 , vol. 45, # 23 p. 3251 - 3254
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Route2
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30414-57-4 - ~99%
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In-stock
41302-34-5
References
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Yang, Dan; Li, Jin-Heng; Gao, Qiang; Yan, Yi-Long Organic Letters, 2003 , vol. 5, # 16 p. 2869 - 2871
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Route3
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17640-15-2
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108-94-1
- ~75%
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In-stock
41302-34-5
References
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Qiao, Jennifer X.; Cheng, Xuhong; Modi, Dilip P.; Rossi, Karen A.; Luettgen, Joseph M.; Knabb, Robert M.; Jadhav, Prabhakar K.; Wexler, Ruth R. Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 1 p. 29 - 35
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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 0.9187
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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