4-(morpholin-4-yl)butan-2-one

• ChemBase ID: 243857
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CCC(=O)C)CCOCC1
• Canonical SMILES: CC(=O)CCN1CCOCC1
• InChI: InChI=1S/C8H15NO2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-7H2,1H3
• InChIKey: JJCICUFXLXTMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)butan-2-one
• IUPAC Traditional name: 4-(morpholin-4-yl)butan-2-one
• Synonyms: 4-morpholin-4-ylbutan-2-one

Database IDs

• CAS Number: 6050-58-4
• MDL Number: MFCD00461865
• PubChem SID: 164299767
• PubChem CID: 238499

CALCULATED PROPERTIES

• Acid pKa: 18.598747
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3628137
• LogD (pH = 7.4): -0.09458889
• Log P: 0.01629058
• Molar Refractivity: 43.3977 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%