Industrial Purity Specifications for Ethyl 4-Oxocyclohexanecarboxylate
- CAS Registry: 17159-79-4, essential for dopamine agonist synthesis and diterpene skeletons.
- Quality Standard: Industrial grade typically exceeds 98.0% purity via GC analysis.
- Supply Chain: Bulk procurement requires verified COA and strict moisture control during storage.
Ethyl 4-oxocyclohexanecarboxylate (CAS: 17159-79-4) represents a critical building block in modern pharmaceutical manufacturing. As a cyclohexanone derivative, it serves as a pivotal intermediate in the preparation of dopamine agonists and the construction of tetracyclic diterpene skeletons. For process chemists and procurement specialists, understanding the nuanced specifications of this chemical is vital for ensuring consistent reaction yields and downstream product quality. NINGBO INNO PHARMCHEM CO.,LTD. stands as a premier global manufacturer committed to delivering this intermediate with the rigorous industrial purity required for large-scale synthesis.
Key Physical and Chemical Specifications
When evaluating suppliers for bulk quantities, technical data sheets must align with pharmacopeial standards. The material is typically supplied as a clear colorless to yellow liquid. Stability is paramount, as the ketone functionality can be sensitive to improper storage conditions. The following table outlines the standard physical properties expected from a high-quality manufacturing process.
| Parameter | Specification |
|---|---|
| Chemical Name | Ethyl 4-oxocyclohexanecarboxylate |
| CAS Number | 17159-79-4 |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Appearance | Clear colorless to yellow liquid |
| Boiling Point | 150-152 °C at 40 mmHg |
| Density | 1.068 g/mL at 25 °C |
| Refractive Index | Standardized per batch COA |
| Storage Conditions | Sealed in dry, room temperature environment |
Assessment Methods: GC vs. NMR Purity
Accurate quantification of purity is non-negotiable in B2B chemical transactions. While laboratory-scale suppliers often provide small gram quantities with varying certifications, industrial buyers require robust analytical data. Gas Chromatography (GC) is the preferred method for assessing Ethyl 4-oxocyclohexane-1-carboxylate, typically targeting a purity threshold of ≥98.0%. Impurities such as unreacted starting materials or over-oxidized byproducts can significantly impact subsequent enzymatic reactions, particularly in studies involving cyclohexanone monooxygenase mutants.
Proton NMR spectroscopy serves as a complementary technique to confirm structural integrity. However, for bulk procurement, the Certificate of Analysis (COA) must prioritize GC area normalization to ensure consistency across metric ton shipments. Deviations in purity can lead to failed batches in the synthesis of complex APIs, making the selection of a reliable global manufacturer essential for supply chain security.
Synthesis Route and Manufacturing Process
The synthesis route for this compound generally involves the esterification of 4-oxocyclohexanecarboxylic acid or oxidative functionalization of cyclohexane derivatives. Industrial scalability depends on optimizing catalyst loading and temperature control to minimize side reactions. A robust manufacturing process ensures that the ketone group remains intact without undergoing unwanted reduction or aldol condensation during distillation.
For clients seeking to integrate this intermediate into their production lines, verifying the synthetic origin is crucial. Some lower-grade materials may contain residual acids that corrode processing equipment or neutralize basic catalysts in downstream steps. When sourcing high-purity Ethyl 4-Oxocyclohexanecarboxylate, buyers should request batch-specific chromatograms to validate the absence of these critical impurities.
Commercial Viability and Bulk Price Dynamics
Market analysis indicates significant price volatility for small-pack reagents compared to industrial bulk contracts. Laboratory suppliers often charge premiums exceeding $200 per kilogram for gram-scale quantities. In contrast, established chemical manufacturers offer competitive bulk price structures for drum or IBC shipments. The cost efficiency scales with volume, but only if the quality remains consistent.
Procurement teams should evaluate total cost of ownership, which includes yield loss due to impurities. A slightly higher upfront cost for 99% purity material often results in greater overall savings by reducing purification steps downstream. NINGBO INNO PHARMCHEM CO.,LTD. leverages optimized production capacities to maintain stable pricing models for long-term partners, ensuring that Ethyl 4-Cyclohexanonecarboxylate remains accessible for large-scale pharmaceutical projects.
Safety and Handling Protocols
Adherence to safety standards is mandatory when handling this irritant. The substance carries GHS07 warning symbols and requires specific personal protective equipment (PPE), including eyeshields and gloves. Hazard statements indicate potential risks such as H315 (causes skin irritation), H319 (causes serious eye irritation), and H335 (may cause respiratory irritation).
| Safety Parameter | Detail |
|---|---|
| Signal Word | Warning |
| Hazard Class | Irritant (Xi) |
| Flash Point | >230 °F |
| Storage Class | 10 - Combustible liquids |
| HS Code | 29183000 |
| Required PPE | Eyeshields, Gloves, Type ABEK Respirator |
Proper storage involves keeping containers sealed in a dry environment at room temperature to prevent hydrolysis of the ester group. Transportation must comply with regulations for combustible liquids. By maintaining strict control over these parameters, manufacturers ensure the material arrives at the client's facility ready for immediate use in sensitive synthetic applications.
Conclusion
Ethyl 4-oxocyclohexanecarboxylate is more than a simple reagent; it is a foundational component for high-value pharmaceutical intermediates. Success in synthesis depends on the reliability of the supply chain and the technical precision of the material provided. By prioritizing verified purity data, robust safety protocols, and scalable manufacturing capabilities, partners can mitigate risk and accelerate development timelines. For established quality and volume capacity, industry leaders rely on NINGBO INNO PHARMCHEM CO.,LTD. to meet these demanding specifications consistently.