4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate

• ChemBase ID: 12115
• Molecular Formular: C13H9F17O2
• Molecular Mass: 520.1822144
• Monoisotopic Mass: 520.03310927
• SMILES: C(C(C(C(C(C(C(CCCOC(=O)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: CC(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
• InChIKey: SMQMUBNEBGDJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
• Synonyms: 1H,1H,2H,2H,3H,3H-Perfluoroundecyl acetate

Database IDs

• CAS Number: 150225-00-6
• MDL Number: MFCD04038354
• PubChem SID: 160975422
• PubChem CID: 2782414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1307645
• LogD (pH = 7.4): 6.1307645
• Log P: 6.1307645
• Molar Refractivity: 65.1593 cm^3
• Polarizability: 25.161812 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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