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

• ChemBase ID: 12016
• Molecular Formular: C9H3F15O4
• Molecular Mass: 460.093768
• Monoisotopic Mass: 459.97918188
• SMILES: C(C(=O)OC)(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3
• InChIKey: FBGFUFLXPSSLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate
• IUPAC Traditional name: methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate
• Synonyms: Methyl perfluoro-3,6-dioxadecanoate; Methyl 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-(perfluorobutoxy)ethoxy)acetate

Database IDs

• CAS Number: 129301-40-2
• MDL Number: MFCD03094429
• PubChem SID: 160975323
• PubChem CID: 2769356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.754766
• LogD (pH = 7.4): 5.754766
• Log P: 5.754766
• Molar Refractivity: 52.1064 cm^3
• Polarizability: 20.115229 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%