1-methylpyrrolidin-3-ol

• ChemBase编号: 63304
• 分子式: C5H11NO
• 平均质量: 101.14694
• 单一同位素质量: 101.08406398
• SMILES: C1(CN(C)CC1)O
• Canonical SMILES: CN1CCC(C1)O
• InChI: InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3
• InChIKey: FLVFPAIGVBQGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpyrrolidin-3-ol
• IUPAC传统名: 1-methylpyrrolidin-3-ol
• 别名: 1-甲基-3-吡咯烷醇; 3-羟基-1-甲基吡咯烷; 3-Hydroxy-1-methylpyrrolidine; 1-Methyl-3-pyrrolidinol; N-Methyl-3-pyrrolidinol; 1-Methyl-3-hydroxypyrrolidine; 3-Hydroxy-1-methylpyrrolidine; 3-Hydroxy-N-methylpyrrolidine; N-Methyl-3-hydroxypyrrolidine; N-Methyl-3-pyrrolidinol; NSC 89279; 1-Methyl-3-pyrrolidinol; 1-Methylpyrrolidin-3-ol; 1-Methyl-3-pyrrolidinol; 3-Hydroxy-1-methylpyrrolidine; 1-methylpyrrolidin-3-ol

登记号

• CAS号: 13220-33-2
• EC号: 236-189-3
• MDL号: MFCD00003176
• PubChem SID: 162029043; 24897205
• PubChem CID: 93074

理论计算性质

• Acid pKa: 14.847978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.8714778
• LogD (pH = 7.4): -2.432706
• Log P: -0.5517307
• 摩尔折射率: 28.847 cm^3
• 极化性: 11.356206 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 50-52 °C/1 mmHg(lit.); 50-52°C/1mm; 50-52°C/1mm
• 闪点: 159.8 °F; 71 °C; 71°C; 71°C(160°F)
• 密度: 0.921; 0.921 g/mL at 25 °C(lit.)
• 折射率: 1.464; n20/D 1.464(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: >95%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C5H11NO

详细说明

Sigma Aldrich - M79506

包装
1 g in glass bottle