1-(2-methylpropyl)piperidin-4-one

• ChemBase ID: 92253
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CC(C)C)CCC(=O)CC1
• Canonical SMILES: CC(CN1CCC(=O)CC1)C
• InChI: InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
• InChIKey: KMTASGXMTBUSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-methylpropyl)piperidin-4-one
• Synonyms: 1-(2-Methylpropyl)-4-piperidone; 1-(2-methylpropyl)piperidin-4-one; 1-Isobutyl-4-piperidinone; 1-Isobutyl-4-piperidone; N-Isobutyl-4-piperidinone; 1-(2-Methylpropyl)-4-piperidone; 1-(2-Methylpropyl)piperidin-4-one; 1-Isobutylpiperidin-4-one; 1-(2-甲基丙基)-4-哌啶酮

Database IDs

• CAS Number: 72544-16-2
• EC Number: 276-712-2
• MDL Number: MFCD00190595
• PubChem SID: 162078951; 24879310
• PubChem CID: 4202451

CALCULATED PROPERTIES

• Acid pKa: 17.80752
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84256756
• LogD (pH = 7.4): 0.8841303
• Log P: 1.417436
• Molar Refractivity: 46.2077 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

• Boiling Point: 220 °C(lit.); 220°C°C
• Flash Point: 199.4 °F; 93 °C
• Density: 0.914; 0.914 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560; n20/D 1.456(lit.)
• Hydrophobicity(logP): 1.561

Safety Information

• Storage Warning: Irritant/Store at 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H17NO

DETAILS

Sigma Aldrich - 553190

Packaging
25 g in glass bottle

Toronto Research Chemicals - M326515

1-(2-Methylpropyl)-4-piperidone had potential use in the manufacturing of medicament for promoting bone regrowth and repair.