4-methoxybutan-2-one

• ChemBase ID: 260804
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O=C(CCOC)C
• Canonical SMILES: COCCC(=O)C
• InChI: InChI=1S/C5H10O2/c1-5(6)3-4-7-2/h3-4H2,1-2H3
• InChIKey: DRWOJIIXBYNGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutan-2-one
• IUPAC Traditional name: 4-methoxybutan-2-one
• Synonyms: 4-methoxy-2-butanone; 4-methoxybutan-2-one

Database IDs

• CAS Number: 6975-85-5
• MDL Number: MFCD08704277
• PubChem SID: 164316714
• PubChem CID: 138889

CALCULATED PROPERTIES

• Acid pKa: 18.784077
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.169171
• LogD (pH = 7.4): 0.169171
• Log P: 0.169171
• Molar Refractivity: 27.3476 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%; 97%