3-methylmorpholine

• ChemBase ID: 68776
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1C(COCC1)C
• Canonical SMILES: CC1COCCN1
• InChI: InChI=1S/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3
• InChIKey: SFWWGMKXCYLZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylmorpholine
• IUPAC Traditional name: 3-methylmorpholine
• Synonyms: 3-Methylmorpholine

Database IDs

• CAS Number: 42185-06-8
• MDL Number: MFCD09054773
• PubChem SID: 162034506
• PubChem CID: 292103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8545377
• LogD (pH = 7.4): -1.2097597
• Log P: 0.0051961015
• Molar Refractivity: 28.1867 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.111

Safety Information

• Storage Warning: Flammable/Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%