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CS-W001157 4
Total: USD 88.00

Trimethylacetonitrile

  • CAS No. 630-18-2

  • Cat. No. CS-0017904
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

Trimethylacetonitrile|CS-0017904

Structure of 630-18-2

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General Information

  • CAS No. 630-18-2
  • Cat. No. CS-0017904
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₉N
  • Molecular Weight 83.13
  • Synonym(s) Neopentanenitrile; Trimethylacetonitrile; tert-Butyl cyanide; tert-Valeronitrile
  • SMILES CC(C)(C)C#N

Description

Trimethylacetonitrile offers a sterically hindered nitrile functionality ideal for nucleophilic substitution reactions. This bench-stable, moisture-tolerant solvent features enhanced solubility for polar intermediates and facilitates clean reaction profiles under standard conditions.

Application

Trimethylacetonitrile serves as a polar aprotic solvent with enhanced stability and low nucleophilicity, enabling efficient reactions in organometallic synthesis and transition-metal-catalyzed transformations. Its branched alkyl structure imparts excellent bench stability, minimal side reactivity, and facilitates straightforward purification, making it well-suited for sensitive coupling protocols and scale-up applications in pharmaceutical and fine chemical R&D.

Synthesis

  • Route1

    References

    • Augustine, John Kallikat; Atta, Rajendra Nath; Ramappa, Balakrishna Kolathur; Boodappa, Chandrakantha Synlett, 2009 , # 20 p. 3378 - 3382
  • Route2
    • Pivalaldehyde oxime|CS-0368307
      637-91-2
    • ~81%
    • In-stock
      Trimethylacetonitrile|CS-0017904
      630-18-2

    References

    • Thomas, H. G.; Greyn, H. D. Synthesis, 1990 , # 2 p. 129 - 130
  • Route3
    • null|null
      3282-30-2
    • ~84%
    • In-stock
      Trimethylacetonitrile|CS-0017904
      630-18-2

    References

    • Hulkenberg, A.; Troost, J.J. Tetrahedron Letters, 1982 , vol. 23, # 14 p. 1505 - 1508

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02,GHS06
Signal Word : Danger
UN#: 1992
Class : 3(6.1)
Packing Group : Ⅱ
Hazard Statements : H225-H301+H311+H331
Precautionary Statements : P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P370+P378-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   1.55608
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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