5,5-dimethylmorpholin-3-one

• ChemBase ID: 58127
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(COCC(=O)N1)(C)C
• Canonical SMILES: O=C1COCC(N1)(C)C
• InChI: InChI=1S/C6H11NO2/c1-6(2)4-9-3-5(8)7-6/h3-4H2,1-2H3,(H,7,8)
• InChIKey: UMKITYNQJPXUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylmorpholin-3-one
• IUPAC Traditional name: 5,5-dimethylmorpholin-3-one
• Synonyms: 5,5-Dimethylmorpholin-3-one

Database IDs

• MDL Number: MFCD10040125
• PubChem SID: 162062890
• PubChem CID: 20063801

CALCULATED PROPERTIES

• Acid pKa: 12.401608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4551071
• LogD (pH = 7.4): -0.45511088
• Log P: -0.45510706
• Molar Refractivity: 32.904 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false