tert-Butyl 4-oxocyclohexanecarboxylate

Name: tert-Butyl 4-oxocyclohexanecarboxylate
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CAS No. 38446-95-6
Cat. No. CS-0043135
Purity≥97%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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tert-Butyl 4-oxocyclohexanecarboxylate|CS-0043135

Structure of 38446-95-6

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General Information

CAS No. 38446-95-6
Cat. No. CS-0043135
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₈O₃
Molecular Weight 198.26
Synonym(s) tert-butyl 4-oxocyclohexane-1-carboxylate
SMILES O=C(C1CCC(CC1)=O)OC(C)(C)C

Description

tert-Butyl 4-oxocyclohexanecarboxylate features a cyclohexanone ring with a strategically positioned ester group, enabling direct functionalization at the carbonyl-bearing carbon. This bench-stable ketone ester integrates readily into multistep syntheses, serving as a key intermediate for cyclic scaffolds in natural product and pharmaceutical development.

Application

tert-Butyl 4-oxocyclohexanecarboxylate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized cyclohexane derivatives. The ketone and ester functionalities permit sequential transformations including enolate formation, nucleophilic additions, and reductive amination. Its bench-stable nature and straightforward purification make it ideal for multi-step synthesis of bioactive scaffolds and natural product intermediates.

Synthesis

Route1
- In-stock
  
  874-61-3
- 75-65-0
- ~80%
- In-stock
  
  38446-95-6
References
- Kimura; Diwan; Yanagi; Kon-No; Nojima Biological and Pharmaceutical Bulletin, 1995 , vol. 18, # 3 p. 407 - 410
Route2
- 120-47-8
- ~%
- In-stock
  
  38446-95-6
References
- Kimura; Diwan; Yanagi; Kon-No; Nojima Biological and Pharmaceutical Bulletin, 1995 , vol. 18, # 3 p. 407 - 410
Route3
- In-stock
  
  17159-79-4
- ~%
- In-stock
  
  38446-95-6
References
- BRISTOL-MYERS SQUIBB COMPANY; UNIVERSITÉ DE MONTRÉAL; BANVILLE, Jacques; RÉMILLARD, Roger; RUEDIGER, Edward H.; DEON, Daniel H.; GAGNON, Marc; DUBÉ, Laurence; GUY, Julia; PRIESTLEY, Eldon Scott; POSY, Shoshana L.; MAXWELL, Brad D.; WONG, Pancras C. Patent: WO2013/163279 A1, 2013 ;

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 2.0874
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty ring compounds Cyclohexane compounds

Key Words

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tert-Butyl 4-oxocyclohexanecarboxylate

CAS No. 38446-95-6

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