1,12-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate

• ChemBase ID: 9423
• Molecular Formular: C14H6F20O4
• Molecular Mass: 618.163104
• Monoisotopic Mass: 617.99467307
• SMILES: C(=O)(C(C(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)(F)F)(F)F)OC
• Canonical SMILES: COC(=O)C(C(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)(F)F)(F)F
• InChI: InChI=1S/C14H6F20O4/c1-37-3(35)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4(36)38-2/h1-2H3
• InChIKey: GHVIUCXUOSDTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
• IUPAC Traditional name: 1,12-dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
• Synonyms: Dimethyl perfluoro-1,10-decanedicarboxylate; Dimethyl perfluorodecane-1,10-dicarboxylate 96%; Eicosafluorododecanedioic acid dimethyl ester; Perfluoro-1,10-decanedicarboxylic acid dimethyl ester; Dimethyl perfluoro-1,10-decanedicarboxylate; 全氟-1,10- 癸二酸二甲酯

Database IDs

• CAS Number: 84750-88-9
• MDL Number: MFCD00236606
• PubChem SID: 160972730
• PubChem CID: 2737119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.034464
• LogD (pH = 7.4): 7.034464
• Log P: 7.034464
• Molar Refractivity: 70.6568 cm^3
• Polarizability: 28.351791 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 31-38°C; 33-40°C

Safety Information

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

Product Information

• Purity: 95%; 96%