5-methylhexane-2,4-dione

• ChemBase ID: 58295
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(CC(=O)C)C(C)C
• Canonical SMILES: CC(=O)CC(=O)C(C)C
• InChI: InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3
• InChIKey: KHZGUWAFFHXZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexane-2,4-dione
• IUPAC Traditional name: 5-methylhexane-2,4-dione
• Synonyms: 5-Methylhexane-2,4-dione; 5-methyl-2,4-hexanedione; 5-Methyl-2,4-hexanedione (enol)

Database IDs

• CAS Number: 7307-03-1
• MDL Number: MFCD00511093
• PubChem SID: 162063058
• PubChem CID: 138984

CALCULATED PROPERTIES

• Acid pKa: 8.330861
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5710157
• LogD (pH = 7.4): 1.5235362
• Log P: 1.5716559
• Molar Refractivity: 35.2914 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%