1,10-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate

• ChemBase ID: 8363
• Molecular Formular: C12H6F16O4
• Molecular Mass: 518.1480912
• Monoisotopic Mass: 518.00106019
• SMILES: O=C(OC)C(C(C(C(C(C(C(C(C(=O)OC)(F)F)(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(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F16O4/c1-31-3(29)5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4(30)32-2/h1-2H3
• InChIKey: VZHNQOSVLFDCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate
• IUPAC Traditional name: 1,10-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate
• Synonyms: Dimethyl hexadecafluorodecanedioate; Dimethyl perfluorosebacate 96%; Dimethyl hexadecafluorosebacate

Database IDs

• CAS Number: 4590-24-3
• MDL Number: MFCD00236604
• PubChem SID: 160971670
• PubChem CID: 2737120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.633178
• LogD (pH = 7.4): 5.633178
• Log P: 5.633178
• Molar Refractivity: 61.3208 cm^3
• Polarizability: 24.547434 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%