methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

• ChemBase ID: 100864
• Molecular Formular: C7H3F11O2
• Molecular Mass: 328.0799552
• Monoisotopic Mass: 327.99573976
• SMILES: O(C)C(=O)C(C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
• InChIKey: NJXMLQHJFDKLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
• Synonyms: Methyl perfluorohexanoate 98%

Database IDs

• CAS Number: 424-18-0
• MDL Number: MFCD06200802
• PubChem SID: 162086787
• PubChem CID: 526464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8574479
• LogD (pH = 7.4): 3.8574479
• Log P: 3.8574479
• Molar Refractivity: 37.095 cm^3
• Polarizability: 14.625302 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C
• Density: 1.579
• Refractive Index: 1.3039

Safety Information

• Storage Warning: Flammable