nonane-2,4-dione

• ChemBase ID: 301882
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCCC(=O)CC(=O)C
• Canonical SMILES: CCCCCC(=O)CC(=O)C
• InChI: InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3
• InChIKey: KFBXUKHERGLHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonane-2,4-dione
• IUPAC Traditional name: nonane-2,4-dione
• Synonyms: 2,4-Nonanedione; 2,4-壬烷二酮

Database IDs

• CAS Number: 6175-23-1
• EC Number: 228-219-9
• MDL Number: MFCD00015276
• Beilstein Number: 1757688

CALCULATED PROPERTIES

• Acid pKa: 8.030769
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.361099
• LogD (pH = 7.4): 2.2711241
• Log P: 2.3623757
• Molar Refractivity: 44.5199 cm^3
• Polarizability: 17.45102 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103°C/19mm
• Refractive Index: 1.4608

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

REFERENCES

• Chelating ligand.