1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane

• ChemBase ID: 12097
• Molecular Formular: C18H21F17
• Molecular Mass: 560.3321944
• Monoisotopic Mass: 560.13718041
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(CCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCCCCCCCCC(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/C18H21F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-10H2,1H3
• InChIKey: QHOQQFYKDKRESO-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-heptadecafluorooctadecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadecane
• Synonyms: 1-(Perfluoro-n-octyl)decane; 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctadecane

Database IDs

• CAS Number: 138472-76-1
• MDL Number: MFCD04038345
• PubChem SID: 160975404
• PubChem CID: 2782205

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.238298
• LogD (pH = 7.4): 10.238298
• Log P: 10.238298
• Molar Refractivity: 86.2861 cm^3
• Polarizability: 32.31049 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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