1-(morpholin-4-yl)propan-2-one

• ChemBase ID: 33066
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CC(=O)C)CCOCC1
• Canonical SMILES: CC(=O)CN1CCOCC1
• InChI: InChI=1S/C7H13NO2/c1-7(9)6-8-2-4-10-5-3-8/h2-6H2,1H3
• InChIKey: LOBSVGRXQAHJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)propan-2-one
• IUPAC Traditional name: 1-(morpholin-4-yl)propan-2-one
• Synonyms: 1-(4-morpholinyl)acetone; 1-Morpholin-4-ylacetone

Database IDs

• CAS Number: 6704-35-4
• MDL Number: MFCD08690805
• PubChem SID: 160996373
• PubChem CID: 11029948

CALCULATED PROPERTIES

• Acid pKa: 18.558935
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.62253416
• LogD (pH = 7.4): -0.22897084
• Log P: -0.22072215
• Molar Refractivity: 38.6983 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%