3-(morpholin-4-yl)butan-1-ol

• ChemBase ID: 33363
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: N1(C(CCO)C)CCOCC1
• Canonical SMILES: OCCC(N1CCOCC1)C
• InChI: InChI=1S/C8H17NO2/c1-8(2-5-10)9-3-6-11-7-4-9/h8,10H,2-7H2,1H3
• InChIKey: SKNVZWRSIWZAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)butan-1-ol
• IUPAC Traditional name: 3-(morpholin-4-yl)butan-1-ol
• Synonyms: 3-(4-morpholinyl)-1-butanol; 3-Morpholin-4-ylbutan-1-ol

Database IDs

• CAS Number: 35806-22-5
• MDL Number: MFCD09864538
• PubChem SID: 160996670
• PubChem CID: 20069828

CALCULATED PROPERTIES

• Acid pKa: 15.924629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4167528
• LogD (pH = 7.4): -0.7133582
• Log P: -0.24189824
• Molar Refractivity: 44.6391 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false