4,6-dimethylheptan-2-one

• ChemBase ID: 248911
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: O=C(CC(CC(C)C)C)C
• Canonical SMILES: CC(CC(CC(=O)C)C)C
• InChI: InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3
• InChIKey: YXFDTUKUWNQPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylheptan-2-one
• IUPAC Traditional name: 4,6-dimethylheptan-2-one
• Synonyms: 4,6-dimethylheptan-2-one

Database IDs

• MDL Number: MFCD00048360
• PubChem SID: 164304821
• PubChem CID: 89180

CALCULATED PROPERTIES

• Acid pKa: 19.60984
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7145598
• LogD (pH = 7.4): 2.7145598
• Log P: 2.7145598
• Molar Refractivity: 43.7219 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%