3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal

• ChemBase ID: 93581
• Molecular Formular: C7H3F11O2
• Molecular Mass: 328.0799552
• Monoisotopic Mass: 327.99573976
• SMILES: O(C(C(F)(C(F)(F)F)F)(F)F)C(CC=O)(F)C(F)(F)F
• Canonical SMILES: O=CCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H3F11O2/c8-3(1-2-19,5(11,12)13)20-7(17,18)4(9,10)6(14,15)16/h2H,1H2
• InChIKey: XDMMTASRBCVJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal
• Synonyms: 3-(Heptafluoropropoxy)-3,4,4,4-tetrafluorobutanal; 2H,2H-Perfluoro(3-methyl-4-oxa)heptanal

Database IDs

• MDL Number: MFCD00155927
• PubChem SID: 162080266
• PubChem CID: 2782591

CALCULATED PROPERTIES

• Acid pKa: 4.0632553
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3256705
• LogD (pH = 7.4): 0.8173909
• Log P: 3.770317
• Molar Refractivity: 38.761 cm^3
• Polarizability: 14.632606 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive