1,9-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononanedioate

• ChemBase ID: 9774
• Molecular Formular: C11H6F14O4
• Molecular Mass: 468.1405848
• Monoisotopic Mass: 468.00425375
• SMILES: O=C(OC)C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H6F14O4/c1-28-3(26)5(12,13)7(16,17)9(20,21)11(24,25)10(22,23)8(18,19)6(14,15)4(27)29-2/h1-2H3
• InChIKey: HJMVOOGDJCOYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononanedioate
• IUPAC Traditional name: 1,9-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononanedioate
• Synonyms: Dimethyl tetradecafluoroazelate; Dimethyl tetradecafluorononanedioate; Dimethyl perfluoroazelate 96%

Database IDs

• CAS Number: 22116-90-1
• MDL Number: MFCD00236607
• PubChem SID: 160973081
• PubChem CID: 547668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9325356
• LogD (pH = 7.4): 4.9325356
• Log P: 4.9325356
• Molar Refractivity: 56.6528 cm^3
• Polarizability: 22.650269 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 90%