2,2-Dimethyl-3-oxobutanenitrile

Name: 2,2-Dimethyl-3-oxobutanenitrile
Brand: ChemScene
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CAS No. 37719-02-1
Cat. No. CS-0006089
Purity≥97%
MDL No.MFCD18827245

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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2,2-Dimethyl-3-oxobutanenitrile|CS-0006089

Structure of 37719-02-1

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General Information

CAS No. 37719-02-1
Cat. No. CS-0006089
Purity ≥97%
MDL No. MFCD18827245
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₉NO
Molecular Weight 111.14
Synonym(s) Butanenitrile, 2,2-dimethyl-3-oxo- (9CI)
SMILES CC(C(C)(C)C#N)=O

Description

2,2-Dimethyl-3-oxobutanenitrile features a sterically hindered α,β-unsaturated nitrile system with a ketone group at the β-position. This configuration enables direct participation in Michael additions and aldol-type condensations under mild conditions. The compound exhibits enhanced stability due to steric protection of the reactive enone moiety, facilitating handling and integration into multi-step synthetic sequences without decomposition.

Application

2,2-Dimethyl-3-oxobutanenitrile serves as a versatile synthon in organic synthesis, enabling efficient construction of substituted β-keto nitriles and heterocyclic scaffolds. Its α,α-dimethyl substitution enhances bench stability and facilitates purification, while the dual electrophilic functionalities (nitrile and ketone) support diverse transformations including nucleophilic additions and cyclizations. Functions effectively in standard condensation and coupling protocols.

Synthesis

Route1
- 15344-36-2
- ~%
- In-stock
  
  37719-02-1
References
- Kobler,H. et al. Justus Liebigs Annalen der Chemie, 1978 , p. 1946 - 1962
Route2
- In-stock
  
  115-22-0
- ~%
- In-stock
  
  37719-02-1
References
- F. HOFFMANN-LA ROCHE AG; HENDRICKS, Robert, Than; HERMANN, Johannes, Cornelius; JAIME-FIGUEROA, Saul; KONDRU, Rama, K.; LOU, Yan; LYNCH, Stephen, M.; OWENS, Timothy, D.; SOTH, Michael; YEE, Calvin, Wesley Patent: WO2011/144585 A1, 2011 ; WO 2011/144585 A1
Route3
- 5950-19-6
- 13435-20-6
- ~%
- In-stock
  
  37719-02-1
References
- Kobler,H. et al. Justus Liebigs Annalen der Chemie, 1978 , p. 1946 - 1962

Safety Information

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GHS Pictogram :	GHS No : GHS02,GHS06
Signal Word : Danger	UN#: 3273
Class : 3,6.1	Packing Group : Ⅱ
Hazard Statements : H225-H301-H312-H315-H319-H332-H335
Precautionary Statements : P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P370+P378-P405-P501

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Computational Chemistry Data

TPSA 40.86
LogP 1.12518
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Ketone

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2,2-Dimethyl-3-oxobutanenitrile

CAS No. 37719-02-1

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