1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate

• ChemBase ID: 11824
• Molecular Formular: C12H6F14O4
• Molecular Mass: 480.1512848
• Monoisotopic Mass: 480.00425375
• SMILES: O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F14O4/c13-7(14,9(17,18)11(21,22)23)3-29-5(27)1-2-6(28)30-4-8(15,16)10(19,20)12(24,25)26/h1-2H,3-4H2/b2-1+
• InChIKey: WVGOKTYQAQEHBO-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
• Synonyms: Bis(1H,1H-perfluorobutyl)fumarate; Bis(1H,1H-heptafluorobutyl) fumarate

Database IDs

• CAS Number: 24120-17-0
• MDL Number: MFCD00337741
• PubChem SID: 160975131
• PubChem CID: 5708947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4303036
• LogD (pH = 7.4): 5.4303036
• Log P: 5.4303036
• Molar Refractivity: 63.7174 cm^3
• Polarizability: 24.035934 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

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

Product Information

• Purity: 97%