octane-2,4-dione

• ChemBase ID: 295149
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCCC(=O)CC(=O)C
• Canonical SMILES: CCCCC(=O)CC(=O)C
• InChI: InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3
• InChIKey: GJYXGIIWJFZCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-2,4-dione
• IUPAC Traditional name: octane-2,4-dione
• Synonyms: 2,4-Octanedione; 2,4-辛烷二酮

Database IDs

• CAS Number: 14090-87-0
• EC Number: 237-937-1
• MDL Number: MFCD00015259
• Beilstein Number: 1751147
• PubChem SID: 180680680
• PubChem CID: 84192

CALCULATED PROPERTIES

• Acid pKa: 8.030776
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9165303
• LogD (pH = 7.4): 1.8265568
• Log P: 1.917807
• Molar Refractivity: 39.9189 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/27mm
• Flash Point: 71°C(159°F)
• Density: 0.923
• Refractive Index: 1.4590

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Chelating ligand.