1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadecane

• ChemBase ID: 12086
• Molecular Formular: C18H25F13
• Molecular Mass: 488.3703416
• Monoisotopic Mass: 488.17486766
• SMILES: C(C(F)(F)F)(C(C(C(C(CCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18H25F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h2-12H2,1H3
• InChIKey: SSVQUYHNTDJHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadecane
• Synonyms: 1-(Perfluoro-n-hexyl)dodecane

Database IDs

• CAS Number: 90499-30-2
• MDL Number: MFCD04038340
• PubChem SID: 160975393
• PubChem CID: 2782210

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.7261505
• LogD (pH = 7.4): 9.7261505
• Log P: 9.7261505
• Molar Refractivity: 86.1521 cm^3
• Polarizability: 32.092876 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