1-methoxy-5-methylhexane-2,4-dione

• ChemBase ID: 243203
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)CC(=O)C(C)C
• InChI: InChI=1S/C8H14O3/c1-6(2)8(10)4-7(9)5-11-3/h6H,4-5H2,1-3H3
• InChIKey: TVRWWTMMBGBRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-5-methylhexane-2,4-dione
• IUPAC Traditional name: 1-methoxy-5-methylhexane-2,4-dione
• Synonyms: 1-methoxy-5-methylhexane-2,4-dione

Database IDs

• MDL Number: MFCD22578620
• PubChem SID: 164299113
• PubChem CID: 10012154

CALCULATED PROPERTIES

• Acid pKa: 8.468361
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3970678
• LogD (pH = 7.4): 1.3619546
• Log P: 1.3975344
• Molar Refractivity: 41.7448 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%