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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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.
2-Chloro-1,1,1-trimethoxyethane is an organochlorine orthoester compound commonly used as a versatile synthetic intermediate in organic and pharmaceutical chemistry. It is a colorless to pale yellow liquid with good reactivity toward nucleophilic substitution and cyclization reactions, making it valuable in the preparation of heterocyclic and bioactive molecules.
Glycolaldehyde dimer is the cyclic dimeric form of glycolaldehyde, the simplest hydroxyaldehyde. Glycolaldehyde is often supplied as stable dimeric solid, commonly identified as 2,5-dihydroxy-1,4-dioxane.