1-methoxy-4,4-dimethylpentan-3-one

• ChemBase ID: 276032
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(C(C)(C)C)CCOC
• Canonical SMILES: COCCC(=O)C(C)(C)C
• InChI: InChI=1S/C8H16O2/c1-8(2,3)7(9)5-6-10-4/h5-6H2,1-4H3
• InChIKey: FCIFDRVELHAWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4,4-dimethylpentan-3-one
• IUPAC Traditional name: 1-methoxy-4,4-dimethylpentan-3-one
• Synonyms: 1-methoxy-4,4-dimethylpentan-3-one

Database IDs

• MDL Number: MFCD16807930
• PubChem SID: 164331942
• PubChem CID: 54593978

CALCULATED PROPERTIES

• Acid pKa: 18.49406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9687074
• LogD (pH = 7.4): 1.9687074
• Log P: 1.9687074
• Molar Refractivity: 41.05 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%