ethyl 4-oxopiperidine-1-carboxylate

• ChemBase编号: 52580
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: C1CC(=O)CCN1C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
• InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxopiperidine-1-carboxylate
• IUPAC传统名: ethyl 4-oxopiperidine-1-carboxylate
• 别名: 1-乙氧基羰基-4-哌啶酮; 1-乙氧基羰基-4-哌啶酮; N-乙氧甲酰基-4-哌啶酮; N-乙氧羰基-4-哌啶酮; Ethyl 4-oxopiperidine-1-carboxylate; 1-Ethoxycarbonyl-4-piperidone; N-Carbethoxy-4-piperidone 97%; N-Carbethoxy-4-piperidone; N-Carboethoxy-4-piperidone; Ethyl 4-oxo-1-piperidinecarboxylate; 1-Ethoxycarbonyl-4-piperidone; 1-Carbethoxy-4-piperidone; Ethyl 4-oxo-1-piperidinecarboxylate

登记号

• CAS号: 29976-53-2
• EC号: 249-984-5
• MDL号: MFCD00006188
• Beilstein号: 640967
• PubChem SID: 24845339; 24849369; 162057343
• PubChem CID: 34767

理论计算性质

• Acid pKa: 18.64095
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.37612623
• LogD (pH = 7.4): 0.37612623
• Log P: 0.37612623
• 摩尔折射率: 43.1069 cm^3
• 极化性: 16.777683 Å^3
• 极化表面积: 46.61 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: 95-98°C/1mm; 95-98°C/1mm
• 闪点: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• 密度: 1.135; 1.135 g/mL at 25 °C(lit.)
• 折射率: 1.4750; n20/D 1.475; n20/D 1.475(lit.)
• 疏水性(logP): 0.808

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 97%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H13NO3

详细说明

Sigma Aldrich - 153737

包装
10, 50 g in glass bottle