methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate

• ChemBase ID: 12019
• Molecular Formular: C11H3F19O5
• Molecular Mass: 576.1081808
• Monoisotopic Mass: 575.96770938
• SMILES: O=C(OC)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H3F19O5/c1-32-2(31)3(12,13)33-8(23,24)9(25,26)35-11(29,30)10(27,28)34-7(21,22)5(16,17)4(14,15)6(18,19)20/h1H3
• InChIKey: FMEDKXCQTKWGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate
• IUPAC Traditional name: methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate
• Synonyms: Methyl perfluoro-3,6,9-trioxatridecanoate

Database IDs

• CAS Number: 330562-42-0
• MDL Number: MFCD03094451
• PubChem SID: 160975326
• PubChem CID: 2769352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.404068
• LogD (pH = 7.4): 7.404068
• Log P: 7.404068
• Molar Refractivity: 64.2801 cm^3
• Polarizability: 24.773596 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 73°C/10mm

Safety Information

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

Product Information

• Purity: 98%