heptane-2,5-dione

• ChemBase ID: 294716
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(=O)CCC(=O)CC
• Canonical SMILES: CCC(=O)CCC(=O)C
• InChI: InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
• InChIKey: HGRGPAAXHOTBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-2,5-dione
• IUPAC Traditional name: heptane-2,5-dione
• Synonyms: Heptane-2,5-dione

Database IDs

• CAS Number: 1703-51-1
• MDL Number: MFCD07437947
• PubChem SID: 180680247
• PubChem CID: 15559

CALCULATED PROPERTIES

• Acid pKa: 17.653652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96130395
• LogD (pH = 7.4): 0.96130395
• Log P: 0.96130395
• Molar Refractivity: 35.2661 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%