1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

• ChemBase ID: 10331
• Molecular Formular: C12H5F21
• Molecular Mass: 548.1345672
• Monoisotopic Mass: 548.00559278
• SMILES: C(C(C(C(C(C(C(C(CC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)C(C(F)(F)F)(F)F
• Canonical SMILES: CCC(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)F
• InChI: InChI=1S/C12H5F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H2,1H3
• InChIKey: HUPGRQWHZOWFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
• Synonyms: (Perfluoro-n-decyl)ethane; 1H,1H,1H,2H,2H-Perfluorododecane; (Perfluoro-n-decyl)ethane 97%

Database IDs

• MDL Number: MFCD00236699
• PubChem SID: 160973638
• PubChem CID: 2776070

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.0830345
• LogD (pH = 7.4): 8.0830345
• Log P: 8.0830345
• Molar Refractivity: 58.8141 cm^3
• Polarizability: 23.032291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 90°C/20mm
• Density: 1.703
• Refractive Index: 1.3; 1.300

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false