4,4-Dimethyl-3-oxopentanenitrile
4,4-Dimethyl-3-oxopentanenitrile (CAS 59997-51-2), with the linear formula (CH3)3CCOCH2CN and a molecular weight of 125.17 g/mol, is a versatile organic building block. This compound, featuring a nitrile group and a ketone, serves as a key intermediate in various chemical syntheses, particularly in the preparation of complex organic molecules and heterocyclic compounds.
- IUPAC
- Pivaloylacetonitrile
- Synonyms
- Pivaloylacetonitrile
Preparation of Substituted Pentanenitriles
4,4-Dimethyl-3-oxopentanenitrile is utilised in the synthesis of various benzyl-substituted pentanenitriles, including derivatives with hydroxyl, fluoro, and methylenedioxy functionalities on the benzyl ring. These reactions are foundational for creating more complex molecular architectures.
Synthesis of Heterocyclic Compounds
This nitrile serves as a precursor in the synthesis of heterocyclic systems, such as substituted pyrazoles. For instance, it has been employed in the preparation of urea derivatives featuring a pyrazolyl moiety.
Chemical Synthesis Intermediate
As a functionalised organic molecule, 4,4-Dimethyl-3-oxopentanenitrile acts as a valuable intermediate in multi-step organic synthesis pathways, enabling the introduction of specific structural elements into target molecules.
| Molecular weight | 125.17 |
|---|---|
| Linear formula | (CH3)3CCOCH2CN |
| Assay | 99% |
| Boiling point | 125-126 °C/22 mmHg(lit.) |
| Application | 4,4-Dimethyl-3-oxopentanenitrile has been used in the preparation of:• 4,4-dimethyl-3-oxo-2-benzylpentanenitrile1• 4,4-dimethyl-3-oxo-2-(4-hydroxybenzyl)pentanenitrile1• 4,4-dimethyl-3-oxo-2-(4-methoxybenzyl)pentanenitrile1• 4,4-dimethyl-3-oxo-2-(4-fluorobenzyl)pentanenitrile1• 4,4-dimethyl-3-oxo-2-(3,4-methylenedioxybenzyl)pentanenitrile1• 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-phenylurea2 |
| Melting point | 66-69 °C(lit.) |
Hazard statements
- H301Toxic if swallowed
Precautionary statements
- P301IF SWALLOWED
| Protective equipment | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
|---|---|
| Transport (UN / ADR) | UN 3439 6.1 / PGIII |
| Water hazard class (WGK, DE) | 3 |
| Hazard codes (EU) | T |
| Risk statements (R) | 25 |
| Safety statements (S) | 36/37/39-45 |
Hazard information is provided for guidance. Always consult the product Safety Data Sheet (SDS), available on request, before handling.
Documentation
Every batch ships with a Certificate of Analysis covering assay, identity and purity; the grade is confirmed against your enquiry. Safety Data Sheets and technical data sheets are available on request.
Supply & logistics
Samples for technical evaluation; bulk MOQ by grade and packaging. In-stock material ships in 7–10 working days, worldwide, with full export documentation.
What is 4,4-Dimethyl-3-oxopentanenitrile used for?
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4,4-Dimethyl-3-oxopentanenitrile is primarily used as a building block and intermediate in organic synthesis, particularly for preparing substituted pentanenitriles and heterocyclic compounds.
What are the CAS number and formula for 4,4-Dimethyl-3-oxopentanenitrile?
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The CAS number is 59997-51-2, and the linear formula is (CH3)3CCOCH2CN.
What grade and purity does Tech Serve Solutions supply?
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Tech Serve Solutions supplies 4,4-Dimethyl-3-oxopentanenitrile with a minimum assay of 99%. This product is supplied for research and chemical synthesis purposes and is not represented as USP, BP, EP, or any other pharmacopoeia grade.
What are the safety and handling considerations for 4,4-Dimethyl-3-oxopentanenitrile?
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This compound is classified as acutely toxic if swallowed (H301). Handling requires stringent precautions, including the use of safety eyeshields, face shields, appropriate gloves (type P2 respirator cartridges), and operating within a fume hood. In case of accidental ingestion, immediate medical attention is required (P301 + P310).
How is 4,4-Dimethyl-3-oxopentanenitrile packed and shipped?
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As a chemical supplier and exporter, Tech Serve Solutions ensures that 4,4-Dimethyl-3-oxopentanenitrile is packed and shipped in compliance with international regulations for hazardous materials, including UN 3439 classification.
How can I request a quote or sample?
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To request a quote or a sample of 4,4-Dimethyl-3-oxopentanenitrile, please contact our sales department via the website or direct inquiry channels.
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