4,4-dimethoxy-3-methylbutan-2-one

• ChemBase ID: 60377
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(C(=O)C)(C(OC)OC)C
• Canonical SMILES: COC(C(C(=O)C)C)OC
• InChI: InChI=1S/C7H14O3/c1-5(6(2)8)7(9-3)10-4/h5,7H,1-4H3
• InChIKey: PPYDDVVHUXDXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethoxy-3-methylbutan-2-one
• IUPAC Traditional name: 4,4-dimethoxy-3-methylbutan-2-one
• Synonyms: 4,4-Dimethoxy-3-methylbutan-2-one

Database IDs

• MDL Number: MFCD19103364
• PubChem SID: 162026118
• PubChem CID: 10725484

CALCULATED PROPERTIES

• Acid pKa: 17.83706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99105984
• LogD (pH = 7.4): 0.99105984
• Log P: 0.99105984
• Molar Refractivity: 37.7032 cm^3
• Polarizability: 15.110173 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false