5-ethylmorpholin-3-one

• ChemBase ID: 308116
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1C(=O)COCC1CC
• Canonical SMILES: CCC1COCC(=O)N1
• InChI: InChI=1S/C6H11NO2/c1-2-5-3-9-4-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: CXYFOAYSBFEKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylmorpholin-3-one
• IUPAC Traditional name: 5-ethylmorpholin-3-one
• Synonyms: 5-ethyl-3-morpholinone; 5-ETHYLMORPHOLIN-3-ONE

Database IDs

• CAS Number: 77605-88-0
• MDL Number: MFCD10686574

CALCULATED PROPERTIES

• Acid pKa: 12.739419
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21316135
• LogD (pH = 7.4): -0.2131631
• Log P: -0.21316133
• Molar Refractivity: 32.7898 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 38.33 Å^2

PROPERTIES

Product Information

• Purity: 98%