6-methylheptane-2,5-dione

• ChemBase ID: 276947
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(CCC(=O)C)C(C)C
• Canonical SMILES: CC(=O)CCC(=O)C(C)C
• InChI: InChI=1S/C8H14O2/c1-6(2)8(10)5-4-7(3)9/h6H,4-5H2,1-3H3
• InChIKey: GQOZVBVPTAONFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptane-2,5-dione
• IUPAC Traditional name: 6-methylheptane-2,5-dione
• Synonyms: 6-methylheptane-2,5-dione

Database IDs

• MDL Number: MFCD16706896
• PubChem SID: 164332857
• PubChem CID: 11298023

CALCULATED PROPERTIES

• Acid pKa: 17.56588
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5042902
• LogD (pH = 7.4): 1.5042902
• Log P: 1.5042902
• Molar Refractivity: 39.8406 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%