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

• ChemBase编号: 92253
• 分子式: C9H17NO
• 平均质量: 155.23738
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)piperidin-4-one
• IUPAC传统名: 1-(2-methylpropyl)piperidin-4-one
• 别名: 1-(2-甲基丙基)-4-哌啶酮; 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

登记号

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

理论计算性质

• Acid pKa: 17.80752
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.84256756
• LogD (pH = 7.4): 0.8841303
• Log P: 1.417436
• 摩尔折射率: 46.2077 cm^3
• 极化性: 18.177366 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 220 °C(lit.); 220°C°C
• 闪点: 199.4 °F; 93 °C
• 密度: 0.914; 0.914 g/mL at 25 °C(lit.)
• 折射率: 1.4560; n20/D 1.456(lit.)
• 疏水性(logP): 1.561

安全信息

• 保存注意事项: Irritant/Store at 2-8°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

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

详细说明

Sigma Aldrich - 553190

包装
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.