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

• ChemBase ID: 12087
• Molecular Formular: C20H29F13
• Molecular Mass: 516.4235016
• Monoisotopic Mass: 516.20616779
• SMILES: C(C(F)(F)F)(C(C(C(C(CCCCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H29F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3
• InChIKey: BREOHRVZEZMFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane
• Synonyms: 1-(Perfluoro-n-hexyl)tetradecane; 1,1,1,2,2,2,3,3,4,4,5,5,6,6-Tridecafluoroeicosane

Database IDs

• CAS Number: 154628-00-9
• MDL Number: MFCD04038341
• PubChem SID: 160975394
• PubChem CID: 2782207

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.615288
• LogD (pH = 7.4): 10.615288
• Log P: 10.615288
• Molar Refractivity: 95.3541 cm^3
• Polarizability: 35.56237 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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