1,1,1-trifluoro-2-methylpent-4-en-2-ol

• ChemBase ID: 93663
• Molecular Formular: C6H9F3O
• Molecular Mass: 154.1302696
• Monoisotopic Mass: 154.06054957
• SMILES: FC(F)(F)C(CC=C)(C)O
• Canonical SMILES: C=CCC(C(F)(F)F)(O)C
• InChI: InChI=1S/C6H9F3O/c1-3-4-5(2,10)6(7,8)9/h3,10H,1,4H2,2H3
• InChIKey: LKWZHVSATIWGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-methylpent-4-en-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-methylpent-4-en-2-ol
• Synonyms: 4-Methyl-5,5,5-trifluoropent-1-en-4-ol

Database IDs

• CAS Number: 73893-33-1
• MDL Number: MFCD07784257
• PubChem SID: 162080348
• PubChem CID: 11789417

CALCULATED PROPERTIES

• Acid pKa: 11.345912
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7967733
• LogD (pH = 7.4): 1.7967248
• Log P: 1.7967739
• Molar Refractivity: 31.9375 cm^3
• Polarizability: 11.642765 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant