6-methylmorpholin-3-one

• ChemBase ID: 801247
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)COC(CN1)C
• Canonical SMILES: O=C1COC(CN1)C
• InChI: InChI=1S/C5H9NO2/c1-4-2-6-5(7)3-8-4/h4H,2-3H2,1H3,(H,6,7)
• InChIKey: SKUDAELDAIZDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylmorpholin-3-one
• IUPAC Traditional name: 6-methylmorpholin-3-one
• Synonyms: 3-MORPHOLINONE, 6-METHYL-

Database IDs

• CAS Number: 127958-63-8

CALCULATED PROPERTIES

• Acid pKa: 13.936978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73568374
• LogD (pH = 7.4): -0.73568386
• Log P: -0.73568374
• Molar Refractivity: 28.2658 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%