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

• ChemBase ID: 12085
• Molecular Formular: C16H21F13
• Molecular Mass: 460.3171816
• Monoisotopic Mass: 460.14356753
• SMILES: C(C(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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3
• InChIKey: FEBCMJRMESQQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane
• IUPAC Traditional name: F6H10 hydrocarbon
• Synonyms: 1-(Perfluoro-n-hexyl)decane; 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadecane; 1-(Perfluorohex-1-yl)decane 97%

Database IDs

• CAS Number: 147492-59-9
• MDL Number: MFCD00236704
• PubChem SID: 160975392
• PubChem CID: 197559

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.837013
• LogD (pH = 7.4): 8.837013
• Log P: 8.837013
• Molar Refractivity: 76.9501 cm^3
• Polarizability: 28.654099 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 105-106°C/3mm
• Flash Point: >110°C
• Density: 1.291
• Refractive Index: 1.357

Safety Information

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