1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-enedioate

• ChemBase ID: 11826
• Molecular Formular: C20H6F30O4
• Molecular Mass: 880.211336
• Monoisotopic Mass: 879.97870527
• SMILES: O=C(/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+
• InChIKey: PCINQRFLHHIVBS-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) but-2-enedioate
• Synonyms: Bis(1H,1H-perfluorooctyl)fumarate; Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-ene-1,4-dioate; Bis(1H,1H-perfluorooctyl) fumarate 97%

Database IDs

• CAS Number: 24120-18-1
• MDL Number: MFCD03094542
• PubChem SID: 160975133
• PubChem CID: 5708999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.035445
• LogD (pH = 7.4): 11.035445
• Log P: 11.035445
• Molar Refractivity: 101.0614 cm^3
• Polarizability: 39.241 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

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

Product Information

• Purity: 97%