1,1,1,5,5,6,6,6-octafluorohexane-2,4-dione

• ChemBase ID: 98323
• Molecular Formular: C6H2F8O2
• Molecular Mass: 258.0661056
• Monoisotopic Mass: 257.99270506
• SMILES: O=C(CC(=O)C(C(F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C6H2F8O2/c7-4(8,6(12,13)14)2(15)1-3(16)5(9,10)11/h1H2
• InChIKey: MGKBKOFWQWACLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,6,6,6-octafluorohexane-2,4-dione
• IUPAC Traditional name: 1,1,1,5,5,6,6,6-octafluorohexane-2,4-dione
• Synonyms: 1,1,1,5,5,6,6,6-Octafluoro-2,4-hexanedione; 1,1,1,5,5,6,6,6-Octafluorohexane-2,4-dione; 3H,3H-Octafluorohexane-2,4-dione; 3H,3H-Perfluorohexane-2,4-dione 97%; 1,1,1,5,5,6,6,6-八氟-2,4-己二酮

Database IDs

• CAS Number: 20825-07-4
• MDL Number: MFCD00041014
• PubChem SID: 24866865; 162084769
• PubChem CID: 140764

CALCULATED PROPERTIES

• Acid pKa: 6.004634
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1753004
• LogD (pH = 7.4): 1.887942
• Log P: 3.2934337
• Molar Refractivity: 32.7784 cm^3
• Polarizability: 12.065803 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.); 85-86°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.538; 1.538 g/mL at 25 °C(lit.)
• Refractive Index: 1.3269; n20/D 1.3269(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C2F5COCH2COCF3

DETAILS

Sigma Aldrich - 429503

Packaging
1 g in ampule
Application
Useful as a chelating agent. Recently used for chemical vapor deposition (CVD) of barium fluoride.1