1-(3-methylbutyl)piperidin-4-one

• ChemBase ID: 44477
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1(CCC(=O)CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(=O)CC1)C
• InChI: InChI=1S/C10H19NO/c1-9(2)3-6-11-7-4-10(12)5-8-11/h9H,3-8H2,1-2H3
• InChIKey: CYAPBSDGKXPORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-methylbutyl)piperidin-4-one
• Synonyms: 1-Isopentyltetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 90890-88-3
• MDL Number: MFCD09027180
• PubChem SID: 162049240
• PubChem CID: 18526276

CALCULATED PROPERTIES

• Acid pKa: 17.815765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.39957017
• LogD (pH = 7.4): 1.3064377
• Log P: 1.784051
• Molar Refractivity: 50.8857 cm^3
• Polarizability: 20.021254 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C @ 0.3 mbar; 60°C/0.3mm

Safety Information

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

Product Information

• Purity: >95%