1-butyl-1-methylpyrrolidin-1-ium methyl carbonate

• ChemBase编号: 141198
• 分子式: C11H23NO3
• 平均质量: 217.30522
• 单一同位素质量: 217.1677936
• SMILES: CCCC[N+]1(CCCC1)C.COC(=O)[O-]
• Canonical SMILES: COC(=O)[O-].CCCC[N+]1(C)CCCC1
• InChI: InChI=1S/C9H20N.C2H4O3/c1-3-4-7-10(2)8-5-6-9-10;1-5-2(3)4/h3-9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: JFACAAAJNPXLSG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-butyl-1-methylpyrrolidin-1-ium methyl carbonate
• IUPAC传统名: 1-butyl-1-methylpyrrolidin-1-ium methyl carbonate
• 别名: 1-丁基-1-甲基吡咯烷碳酸甲酯 溶液; 1-Butyl-1-methylpyrrolidinium methyl carbonate solution

登记号

• MDL号: MFCD09265066
• PubChem SID: 162235433; 24885117
• PubChem CID: 16218248

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• 摩尔折射率: 57.3163 cm^3
• 极化性: 18.064388 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 120.2 °F; 49 °C
• 折射率: n20/D 1.410

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1987
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10-20/21/22-36/37/38-39/23/24/25
• 安全公开号: 26-36/37
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302 + H312 + H332-H315-H319-H335-H370
• GHS警示性声明: P260-P280-P305 + P351 + P338-P307 + P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

产品相关信息

• 浓度: ~50% in methanol: water (2:3)
• 痕量阴离子: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C11H23NO3

详细说明

Sigma Aldrich - 672386

包装
10, 100 g in glass bottle
Application
A href="http://www.sigmaaldrich.com/chemistry/chemical-synthesis/technology-spotlights/cbils.html">CBILS: A Revolutionary Tool for ionic liquid synthesis