ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate

• ChemBase ID: 6989
• Molecular Formular: C13H6F20O2
• Molecular Mass: 574.153604
• Monoisotopic Mass: 574.00484383
• SMILES: C(C(C(C(C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H6F20O2/c1-2-35-4(34)6(18,19)8(22,23)10(26,27)12(30,31)13(32,33)11(28,29)9(24,25)7(20,21)5(16,17)3(14)15/h3H,2H2,1H3
• InChIKey: JQORHOKRJWQEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate
• Synonyms: Ethyl 11H-perfluoroundecanoate; Ethyl 11H-perfluoroundecanoate 97%

Database IDs

• CAS Number: 1649-56-5
• MDL Number: MFCD06247481
• PubChem SID: 160970296
• PubChem CID: 2737225

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2287087
• LogD (pH = 7.4): 7.2287087
• Log P: 7.2287087
• Molar Refractivity: 64.2939 cm^3
• Polarizability: 25.598093 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 118°C/9mm
• Density: 1.68

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%