6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol

• ChemBase ID: 99010
• Molecular Formular: C9H9F9O3
• Molecular Mass: 336.1515888
• Monoisotopic Mass: 336.04079813
• SMILES: O1C(CC(CC1(C)C(F)(F)F)(O)C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: OC1(CC(C)(OC(C1)(O)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H9F9O3/c1-4(7(10,11)12)2-5(19,8(13,14)15)3-6(20,21-4)9(16,17)18/h19-20H,2-3H2,1H3
• InChIKey: ZHZPKMZKYBQGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
• IUPAC Traditional name: 6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
• Synonyms: 2,4-Dihydroxy-6-methyl-2,4,6-tris(trifluoromethyl)tetrahydro-2H-pyran; 6-Methyl-2,4,6-tris(trifluoromethyl)tetrahydro-2H-pyran-2,4-diol

Database IDs

• CAS Number: 429-01-6
• PubChem SID: 162085312
• PubChem CID: 21731431

CALCULATED PROPERTIES

• Acid pKa: 8.3893585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6518772
• LogD (pH = 7.4): 2.6101015
• Log P: 2.6524365
• Molar Refractivity: 48.009 cm^3
• Polarizability: 18.291468 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant