5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione

• ChemBase ID: 12078
• Molecular Formular: C10H5F13O2
• Molecular Mass: 404.1247416
• Monoisotopic Mass: 404.00819626
• SMILES: FC(C(C(C(C(C(C(=O)CC(=O)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13O2/c1-3(24)2-4(25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3
• InChIKey: VMRLNPHYYNLINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione
• IUPAC Traditional name: 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione
• Synonyms: (Perfluoroheptanoyl)acetone; 5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-dione; (Perfluoroheptanoyl)acetone 97%

Database IDs

• CAS Number: 82822-26-2
• MDL Number: MFCD04038336
• PubChem SID: 160975385
• PubChem CID: 2782404

CALCULATED PROPERTIES

• Acid pKa: 1.5487045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8480476
• LogD (pH = 7.4): 1.7804987
• Log P: 4.963676
• Molar Refractivity: 50.4402 cm^3
• Polarizability: 19.233221 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%