2-methyl-2-(morpholin-4-yl)propanal

• ChemBase ID: 41501
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(C=O)(C)C)CCOCC1
• Canonical SMILES: O=CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C8H15NO2/c1-8(2,7-10)9-3-5-11-6-4-9/h7H,3-6H2,1-2H3
• InChIKey: WWILHZQYNPQALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(morpholin-4-yl)propanal
• IUPAC Traditional name: 2-methyl-2-(morpholin-4-yl)propanal
• Synonyms: 2-methyl-2-(4-morpholinyl)propanal; 2-Methyl-2-morpholinopropanal

Database IDs

• CAS Number: 16042-91-4
• MDL Number: MFCD05663791
• PubChem SID: 162046264
• PubChem CID: 2763987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36555338
• LogD (pH = 7.4): 0.2735515
• Log P: 0.2925662
• Molar Refractivity: 43.429 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%