1-ethyl-1-methylpiperidin-1-ium methyl carbonate

• ChemBase编号: 135629
• 分子式: C10H21NO3
• 平均质量: 203.27864
• 单一同位素质量: 203.15214354
• SMILES: CC[N+]1(CCCCC1)C.COC(=O)[O-]
• Canonical SMILES: CC[N+]1(C)CCCCC1.COC(=O)[O-]
• InChI: InChI=1S/C8H18N.C2H4O3/c1-3-9(2)7-5-4-6-8-9;1-5-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: ASQABSBPNIWBPF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-methylpiperidin-1-ium methyl carbonate
• IUPAC传统名: 1-ethyl-1-methylpiperidin-1-ium methyl carbonate
• 别名: 1-乙基-1-甲基哌啶甲基碳酸盐 溶液; 1-Ethyl-1-methylpiperidinium methyl carbonate solution

登记号

• MDL号: MFCD09265060
• PubChem SID: 162229902; 24885099
• PubChem CID: 16218241

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -2.764993
• LogD (pH = 7.4): -2.764993
• Log P: -2.764993
• 摩尔折射率: 52.7923 cm^3
• 极化性: 16.21795 Å^3
• 极化表面积: 0.0 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

• 闪点: 120.2 °F; 49 °C
• 折射率: n20/D 1.416

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): C10H21NO3

详细说明

Sigma Aldrich - 671509

Application
A href="http://www.sigmaaldrich.com/chemistry/chemical-synthesis/technology-spotlights/cbils.html">CBILS: A Revolutionary Tool for ionic liquid synthesis