1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione

• ChemBase ID: 15259
• Molecular Formular: C7H2F10O2
• Molecular Mass: 308.073612
• Monoisotopic Mass: 307.9895115
• SMILES: O=C(CC(=O)C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C7H2F10O2/c8-4(9,6(12,13)14)2(18)1-3(19)5(10,11)7(15,16)17/h1H2
• InChIKey: GYQLGOFXHBMNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione
• IUPAC Traditional name: 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione
• Synonyms: 1,1,1,2,2,6,6,7,7,7-Decafluoroheptane-3,5-dione

Database IDs

• MDL Number: MFCD06246840
• PubChem SID: 160978566
• PubChem CID: 2769652

CALCULATED PROPERTIES

• Acid pKa: 6.2791805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9273238
• LogD (pH = 7.4): 2.8452976
• Log P: 3.9940765
• Molar Refractivity: 37.4464 cm^3
• Polarizability: 13.96997 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%