pentafluoro(2H6)pentan-1-ol

• ChemBase ID: 134916
• Molecular Formular: C5H7F5O
• Molecular Mass: 178.100496
• Monoisotopic Mass: 178.04170594
• SMILES: C(CC(C(F)(F)F)(F)F)CO
• Canonical SMILES: OCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2
• InChIKey: QROUUECTKRZFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoro(^2H₆)pentan-1-ol
• IUPAC Traditional name: pentafluoro(^2H₆)pentan-1-ol
• Synonyms: 4,4,5,5,5-Pentafluoro-1-pentan-d6-ol; 4,4,5,5,5-五氟-1-戊醇-d6

Database IDs

• MDL Number: MFCD04118252
• PubChem SID: 162229192
• PubChem CID: 71308977

CALCULATED PROPERTIES

• Acid pKa: 15.963685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4857829
• LogD (pH = 7.4): 1.4857829
• Log P: 1.4857829
• Molar Refractivity: 27.9998 cm^3
• Polarizability: 10.225259 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 184.02 by atom % calculation
• Linear Formula: CF3CF2(CD2)3OH

DETAILS

Sigma Aldrich - 613746

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.