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

• ChemBase ID: 8090
• Molecular Formular: C9H10F6O4
• Molecular Mass: 296.1637192
• Monoisotopic Mass: 296.04832812
• SMILES: O=C(OCC)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
• InChIKey: MSDPXVBLFJODJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2,2,3,3,4,4-hexafluoropentanedioate
• IUPAC Traditional name: 1,5-diethyl 2,2,3,3,4,4-hexafluoropentanedioate
• Synonyms: Diethyl hexafluoroglutarate 97%; Diethyl hexafluoroglutarate; Diethyl perfluoroglutarate; Hexafluoroglutaric acid diethyl ester; Diethyl hexafluoroglutarate; 六氟戊二酸二乙酯

Database IDs

• CAS Number: 424-40-8
• EC Number: 207-035-2
• MDL Number: MFCD00015156
• Beilstein Number: 1804802
• PubChem SID: 160971397
• PubChem CID: 9874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8435805
• LogD (pH = 7.4): 2.8435805
• Log P: 2.8435805
• Molar Refractivity: 47.478 cm^3
• Polarizability: 18.532967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224°C; 75-80°C/3mm
• Density: 1.344; 1.365
• Refractive Index: 1.359; 1.3599; 1.3600

Safety Information

• Storage Warning: Corrosive; IRRITANT
• RTECS: MA3750500
• European Hazard Symbols: X
• Risk Statements: 20-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H332-H315-H319-H335-H227
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%