1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate

• ChemBase ID: 11818
• Molecular Formular: C11H6F12O4
• Molecular Mass: 430.1437784
• Monoisotopic Mass: 430.00744731
• SMILES: C(=C)(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)CC(=C)C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F12O4/c1-3(5(25)27-7(10(18,19)20)11(21,22)23)2-4(24)26-6(8(12,13)14)9(15,16)17/h6-7H,1-2H2
• InChIKey: OICRDFIVTSEVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate
• Synonyms: Bis(hexafluoroisopropyl)itaconate

Database IDs

• CAS Number: 98452-82-5
• MDL Number: MFCD00042168
• PubChem SID: 160975125
• PubChem CID: 2736040

CALCULATED PROPERTIES

• Acid pKa: 14.976086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.517865
• LogD (pH = 7.4): 4.517865
• Log P: 4.517865
• Molar Refractivity: 58.5939 cm^3
• Polarizability: 22.162333 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%