1,5-dimethyl 2,2,3,3,4,4-hexafluoropentanedioate

• ChemBase ID: 8365
• Molecular Formular: C7H6F6O4
• Molecular Mass: 268.1105592
• Monoisotopic Mass: 268.01702799
• SMILES: COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H6F6O4/c1-16-3(14)5(8,9)7(12,13)6(10,11)4(15)17-2/h1-2H3
• InChIKey: PJZVBCPDYSZAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 2,2,3,3,4,4-hexafluoropentanedioate
• IUPAC Traditional name: 1,5-dimethyl 2,2,3,3,4,4-hexafluoropentanedioate
• Synonyms: Dimethyl hexafluoroglutarate 98%; Dimethyl hexafluoroglutarate

Database IDs

• CAS Number: 1513-62-8
• MDL Number: MFCD00155851
• PubChem SID: 160971672
• PubChem CID: 123116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1299646
• LogD (pH = 7.4): 2.1299646
• Log P: 2.1299646
• Molar Refractivity: 37.9808 cm^3
• Polarizability: 15.136925 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32.7°C
• Boiling Point: 100°C/34mm
• Density: 1.4856
• Refractive Index: 1.3518

Safety Information

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

Product Information

• Purity: 98%