1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one

• ChemBase ID: 99043
• Molecular Formular: C9H6F12O3
• Molecular Mass: 390.1229784
• Monoisotopic Mass: 390.01253269
• SMILES: FC(C(C(F)(F)F)(CC(=O)CC(C(F)(F)F)(C(F)(F)F)O)O)(F)F
• Canonical SMILES: O=C(CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C9H6F12O3/c10-6(11,12)4(23,7(13,14)15)1-3(22)2-5(24,8(16,17)18)9(19,20)21/h23-24H,1-2H2
• InChIKey: UTINOFCCXUSLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
• IUPAC Traditional name: 1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
• Synonyms: 2,6-Bis(trifluoromethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoroheptan-4-one; 2,6-Dihydroxy-3H,3H,5H,5H-perfluoro-2,6-dimethylheptan-4-one

Database IDs

• CAS Number: 10487-11-3
• PubChem SID: 162085343
• PubChem CID: 25312

CALCULATED PROPERTIES

• Acid pKa: 3.1064248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39757442
• LogD (pH = 7.4): -0.77393043
• Log P: 2.7332656
• Molar Refractivity: 49.918 cm^3
• Polarizability: 18.73334 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant