1,8-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate

• ChemBase ID: 7882
• Molecular Formular: C10H6F12O4
• Molecular Mass: 418.1330784
• Monoisotopic Mass: 418.00744731
• SMILES: O(C(=O)C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H6F12O4/c1-25-3(23)5(11,12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)4(24)26-2/h1-2H3
• InChIKey: SLFDDMXEAUAENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate
• IUPAC Traditional name: 1,8-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate
• Synonyms: Perfluorosuberic acid dimethyl ester; Dimethyl perfluorosuberate; Dimethyl dodecafluorooctanedioate; Dimethyl perfluorosuberate 98%; Dimethyl dodecafluorosuberate; 全氟辛二酸二甲酯

Database IDs

• CAS Number: 2062-20-6
• MDL Number: MFCD00044088
• Beilstein Number: 1917354
• PubChem SID: 160971189
• PubChem CID: 2737122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.231893
• LogD (pH = 7.4): 4.231893
• Log P: 4.231893
• Molar Refractivity: 51.9848 cm^3
• Polarizability: 20.758003 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26°C; 26°C
• Boiling Point: 152°C/60mm; 152°C/60mm
• Density: 1.635
• Refractive Index: 1.3425

Safety Information

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

Product Information

• Purity: 96%; 98%