2-methyl-2-(piperidin-1-yl)propanal

• ChemBase ID: 40363
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(C(C=O)(C)C)CCCCC1
• Canonical SMILES: O=CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C9H17NO/c1-9(2,8-11)10-6-4-3-5-7-10/h8H,3-7H2,1-2H3
• InChIKey: LHDZEESTYAQLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(piperidin-1-yl)propanal
• IUPAC Traditional name: 2-methyl-2-(piperidin-1-yl)propanal
• Synonyms: 2-Methyl-2-piperidinopropanal; 2-methyl-2-(1-piperidinyl)propanal

Database IDs

• CAS Number: 16042-93-6
• MDL Number: MFCD08056609
• PubChem SID: 162045126
• PubChem CID: 12542940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.370064
• LogD (pH = 7.4): 0.40078518
• Log P: 1.3614328
• Molar Refractivity: 46.4965 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 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%