4-(but-3-yn-1-yl)morpholine

• ChemBase ID: 801811
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C1COCCN1CCC#C
• Canonical SMILES: C#CCCN1CCOCC1
• InChI: InChI=1S/C8H13NO/c1-2-3-4-9-5-7-10-8-6-9/h1H,3-8H2
• InChIKey: UQHZDUJZHRSWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(but-3-yn-1-yl)morpholine
• IUPAC Traditional name: 4-(but-3-yn-1-yl)morpholine
• Synonyms: 4-(3-BUTYN-1-YL)-MORPHOLINE

Database IDs

• CAS Number: 14731-39-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4552673
• LogD (pH = 7.4): 0.16134071
• Log P: 0.48841327
• Molar Refractivity: 41.3978 cm^3
• Polarizability: 15.856076 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%