4-(morpholin-4-yl)cyclohexan-1-one

• ChemBase ID: 69298
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C1(=O)CCC(CC1)N1CCOCC1
• Canonical SMILES: O=C1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C10H17NO2/c12-10-3-1-9(2-4-10)11-5-7-13-8-6-11/h9H,1-8H2
• InChIKey: XQSZENOTKVEPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)cyclohexan-1-one
• IUPAC Traditional name: 4-(morpholin-4-yl)cyclohexan-1-one
• Synonyms: 4-Morpholinocyclohexanone

Database IDs

• CAS Number: 139025-93-7
• MDL Number: MFCD17013167
• PubChem SID: 162035025
• PubChem CID: 56763830

CALCULATED PROPERTIES

• Molar Refractivity: 50.7182 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.84808
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2991047
• LogD (pH = 7.4): 0.29283002
• Log P: 0.59172183

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%