2,2-dimethylmorpholin-3-one

• ChemBase ID: 801257
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(=O)C(OCCN1)(C)C
• Canonical SMILES: O=C1NCCOC1(C)C
• InChI: InChI=1S/C6H11NO2/c1-6(2)5(8)7-3-4-9-6/h3-4H2,1-2H3,(H,7,8)
• InChIKey: XWWFCUIIFIMRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylmorpholin-3-one
• IUPAC Traditional name: 2,2-dimethylmorpholin-3-one
• Synonyms: 2,2-DIMETHYLMORPHOLIN-3-ONE

Database IDs

• CAS Number: 13882-78-5

CALCULATED PROPERTIES

• Acid pKa: 13.237636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15072863
• LogD (pH = 7.4): -0.15072918
• Log P: -0.15072861
• Molar Refractivity: 33.0542 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%