3-ethylmorpholine

• ChemBase ID: 259471
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1
• InChI: InChI=1S/C6H13NO/c1-2-6-5-8-4-3-7-6/h6-7H,2-5H2,1H3
• InChIKey: JBQWQBSRIAGTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylmorpholine
• IUPAC Traditional name: 3-ethylmorpholine
• Synonyms: 3-ethylmorpholine

Database IDs

• CAS Number: 55265-24-2
• MDL Number: MFCD09054774
• PubChem SID: 164315381
• PubChem CID: 14267782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3998902
• LogD (pH = 7.4): -0.8028424
• Log P: 0.5277185
• Molar Refractivity: 32.7107 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%; 98%