Description

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (CAS No. 17129-06-5) is a high-purity fluorinated organic compound with the molecular formula C₆H₇F₃O₂. This specialty chemical, also known by its IUPAC name 4-ethoxy-1,1,1-trifluorobut-3-en-2-one, is a versatile building block for synthetic organic chemistry and pharmaceutical research. The compound features a reactive enone moiety with an ethoxy substituent and three fluorine atoms, making it valuable for nucleophilic additions, cyclizations, and other transformations. Supplied as a clear liquid with >95% purity (GC), it is rigorously tested for quality and stability. Suitable for use in inert atmospheres due to potential sensitivity to moisture. Packaged in amber glass bottles under nitrogen to ensure longevity.

Key Applications: Intermediate for agrochemicals, pharmaceuticals, and advanced materials. Used in fluorination reactions and as a precursor for heterocyclic compounds.

Storage: Store at 2-8°C in a tightly sealed container. Shelf life: 12 months when stored properly.

Properties

• CAS Number: 17129-06-5
• Complexity: 160
• IUPAC Name: 4-ethoxy-1,1,1-trifluoro-but-3-en-2-one
• InChI: InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
• InChI Key: YKYIFUROKBDHCY-UHFFFAOYSA-N
• Exact Mass: 168.03981395
• Molecular Formula: C6H7F3O2
• Molecular Weight: 168.11
• SMILES: CCOC=CC(=O)C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 168.03981395
• Synonyms: 17129-06-5, 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one, DTXSID70420776, DTXCID301073271, 629-004-6, 4-ethoxy-1,1,1-trifluorobut-3-en-2-one, 3-BUTEN-2-ONE, 4-ETHOXY-1,1,1-TRIFLUORO-, MFCD00192131, (3Z)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one, SCHEMBL22026, 4-ethoxy-trifluoro-but-3-en-2-one, AB04641, SB11842, (2-Ethyloxyvinyl) trifluoromethyl ketone, ethoxy-1,1,1-trifluoro-3-buten-2-one, SY032373, 4ethoxy-1,1,1-trifluoro-3-buten-2-one, 1,1,1-trifluoro-4-ethoxybut-3-en-2-one, DB-012941, 1,1,1-trifluoro-4-ethoxy-3-butene-2-one, 4-ethoxy-1,1,1-trifluoro-3-butene-2-one, 4-ethoxy-1,1,1-trifluoro-but-3-en-2-one, A3778, 4-(ethoxy)-1,1,1-trifluoro-3-buten-2-one, D78021, 4-(Ethyloxy)-1,1,1-trifluoro-3-buten-2-one

Application

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one serves as a key fluorinated intermediate in medicinal chemistry for the synthesis of bioactive molecules. Its trifluoromethylated enone structure is particularly valuable in developing protease inhibitors and receptor modulators. The compound is also employed in materials science for creating fluorinated polymers with enhanced thermal stability. Researchers utilize it as a building block for complex heterocycles in drug discovery programs.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (41.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (37.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H317 (45.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (37.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H330 (45.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H351 (54.7%): Suspected of causing cancer [Warning Carcinogenicity]
• H372 (45.3%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
• H412 (45.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 4 (41.3%)
• Skin Corr. 1B (37.3%)
• Skin Sens. 1 (45.3%)
• Eye Dam. 1 (37.3%)
• Acute Tox. 1 (45.3%)
• Carc. 2 (54.7%)
• STOT RE 1 (45.3%)
• Aquatic Chronic 3 (45.3%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.