INTRODUCTION
Ethyl 7,7,7-trifluoro-3-hydroxy-3-methylheptanoate is a fluorinated aliphatic hydroxy ester. The presence of the trifluoromethyl group imparts enhanced metabolic stability, lipophilicity, and unique physicochemical properties compared with non-fluorinated analogues. This compound is primarily used as a synthetic intermediate in pharmaceutical and agrochemical research.
MANUFACTURE
Ethyl 7,7,7-trifluoro-3-hydroxy-3-methylheptanoate can be synthesized in a convenient three-step process starting from 4,4,4-trifluoro-1-butanol. Halogenation of 4,4,4-trifluoro-1-butanol affords 1-halo-4,4,4-trifluorobutane, which is converted into the corresponding Grignard reagent under standard reaction conditions. The resulting Grignard reagent is then reacted with N-methoxy-N-methylacetamide under carefully controlled conditions to furnish the desired ethyl 7,7,7-trifluoro-3-hydroxy-3-methylheptanoate.
| Synonyms | Heptanoic acid, 7,7,7-trifluoro-3-hydroxy-3-methyl-, ethyl ester; 7,7,7-Trifluoro-3-hydroxy-3-methylheptanoic acid ethyl ester. |
| CAS no. | 1602476-15-2 |
| EINECS no. | N/A |
| Molecular formula | C10H17F3O3 |
| Molecular weight | 242.24 |
| Structure |  |
APPLICATIONS
Ethyl 7,7,7-trifluoro-3-hydroxy-3-methylheptanoate is widely recognized as a research intermediate for fluorinated organic synthesis. The main areas of application include:
| Pharmaceutical Industry: |
| • Used in the synthesis of fluorinated drug candidates. |
| • Serves as a building block for introducing CF₃-containing side chains into biologically active molecules. |
| • Useful in medicinal chemistry programs aimed at improving metabolic stability and pharmacokinetic properties. |
| Medicinal chemistry research: |
| • Provides a versatile scaffold containing both a hydroxyl and an ester functional group, allowing further transformations such as oxidation, esterification, reduction, amide formation, etc. |
| Fluorinated building block: |
| • Useful for structure–activity relationship (SAR) studies where incorporation of a trifluoromethyl group is desired. |
| Agrochemical research: |
| • Potential intermediate for synthesizing fluorinated herbicide, fungicide, or insecticide candidates, as fluorinated substituents are commonly used to improve chemical stability and biological activity. |
| Organic synthesis: |
| • Serves as a specialty intermediate in academic and industrial laboratories for developing new fluorinated molecules and fine chemicals. |
| Test | Unit | Specification |
|---|---|---|
| Identification by: | ||
| • 1H NMR | – | Conform to the structure |
| • LCMS | m/z Complies with exact mass of the product | |
| Purity (By GC) | % | Min 95.0 |
STORAGE & PRECAUTION
Store the container tightly closed in a dry, cool and well-ventilated place.
PACKING
UN Approved drums;
Packaging quantities: 30 kg/drum, 250 kg/drum
REACH Status
Not registered
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