Description

4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)- (CAS No. 646-97-9) is a high-purity fluorinated organic compound with the molecular formula C₆H₆F₆O. Also known as 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol or 2-allylhexafluoroisopropanol, this specialty chemical features a unique combination of fluorine substitution and an unsaturated pentenyl backbone, making it valuable for advanced synthetic applications. Its structure includes a reactive allylic group and a highly fluorinated alcohol moiety, offering distinct reactivity for nucleophilic and electrophilic transformations. This compound is supplied as a clear, colorless to pale yellow liquid with stringent quality control to ensure consistency for research and industrial use. Ideal for organofluorine chemistry, material science, and pharmaceutical intermediates, it is packaged under inert conditions to maintain stability.

Properties

• CAS Number: 646-97-9
• Complexity: 176
• IUPAC Name: 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
• InChI: InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
• InChI Key: VHSCQANAKTXZTG-UHFFFAOYSA-N
• Exact Mass: 208.03228378
• Molecular Formula: C6H6F6O
• Molecular Weight: 208.10
• SMILES: C=CCC(C(F)(F)F)(C(F)(F)F)O
• Topological: 20.2
• Monoisotopic Mass: 208.03228378
• Synonyms: 4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-, 613-651-6, 646-97-9, 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol, 2-allylhexafluoroisopropanol, 1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol, 2-(allyl)hexafluoroisopropanol, BTHB, MFCD03092986, NSC309805, allylhexafluoroisopropanol, allylhexafluoro-isopropanol, SCHEMBL239594, SCHEMBL8016612, DTXSID40316970, 1,1-bis(trifluoromethyl)-3-butenol, SBB093979, AKOS005063354, FS-4390, NSC-309805, 1,1-bis (trifluoromethyl) -3-butenol, DB-001167, NS00125974, ST51041701, T2968, 4,4-bis(trifluoromethyl)-4-hydroxy-1-butene, 4,4-bis (trifluoromethyl)-4-hydroxy-1-butene, D95295, 1,1,1-trifluoro-2-trifluoromethyl-4-penten-2-ol, 1,1,1-trifluoro-2-trifluoromethyl-pent-4-ene-2-ol, 4-Penten-2-ol,1,1-trifluoro-2-(trifluoromethyl)-, 1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol #

Application

This fluorinated alcohol derivative is primarily used as a building block in the synthesis of specialized fluorinated compounds, particularly in pharmaceuticals and agrochemicals. Its unique structure enables applications in polymer chemistry, where it can modify surface properties or serve as a monomer for fluorinated materials. Researchers also utilize it in catalysis and ligand design due to the electron-withdrawing effects of the trifluoromethyl groups.

Safety and Hazards

GHS Hazard Statements

• H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
• H314 (53.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H318 (43.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 2 (96.6%)
• Skin Corr. 1B (53.4%)
• Eye Dam. 1 (43.2%)

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