1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-icosafluoro-5,8,11-tris(trifluoromethyl)-3,6,9,12-tetraoxapentadecane

• ChemBase ID: 8994
• Molecular Formular: C14HF29O4
• Molecular Mass: 784.1090328
• Monoisotopic Mass: 783.94117689
• SMILES: O(C(C(F)(F)F)F)C(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F
• InChI: InChI=1S/C14HF29O4/c15-1(2(16,17)18)44-12(38,39)4(21,8(27,28)29)46-14(42,43)6(23,10(33,34)35)47-13(40,41)5(22,9(30,31)32)45-11(36,37)3(19,20)7(24,25)26/h1H
• InChIKey: NOCLWIPRQIWFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-icosafluoro-5,8,11-tris(trifluoromethyl)-3,6,9,12-tetraoxapentadecane
• IUPAC Traditional name: 1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-icosafluoro-5,8,11-tris(trifluoromethyl)-3,6,9,12-tetraoxapentadecane
• Synonyms: Fluoroether E4; 2H-Perfluoro-5,8,11-trimethyl-3,6,9,12-tetraoxapentadecane; 2H-Perfluoro-5,8,11-trimethyl-3,6,9,12-tetraoxatetradecane; 2H-Perfluoro-(5,8,11-trimethyl-3,6,9,12-tetraoxatetradecane) 97%; 2H-全氟-5,8,11-三甲基-3,6,9,12-四氧杂十五烷

Database IDs

• CAS Number: 26738-51-2
• EC Number: 000-000-0
• MDL Number: MFCD00054717
• PubChem SID: 160972301
• PubChem CID: 117327

CALCULATED PROPERTIES

• LogD (pH = 7.4): 11.13965
• Log P: 11.13965
• Molar Refractivity: 79.2407 cm^3
• Polarizability: 30.914154 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false
• Acid pKa: 18.865005
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.13965

PROPERTIES

Physical Property

• Melting Point: -115°C; -115°C
• Boiling Point: 192-195°C; 192-195°C
• Flash Point: None; none°C
• Density: 1.72; 1.723

Safety Information

• Storage Warning: Irritant
• TSCA Listed: true; 是

Product Information

• Purity: 97%