(2R,6S)-2,6-dimethylpiperidine

• ChemBase编号: 151464
• 分子式: C7H15N
• 平均质量: 113.2007
• 单一同位素质量: 113.12044949
• SMILES: C[C@@H]1CCC[C@@H](N1)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1)C
• InChI: InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+
• InChIKey: SDGKUVSVPIIUCF-KNVOCYPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-2,6-dimethylpiperidine
• 别名: 2,6-二甲基哌啶; 顺式-2,6-二甲基哌啶; 2,6-二甲基哌啶, 主要是顺式; 2,6-Lupetidine; cis-2,6-Dimethylpiperidine; 2,6-Dimethylpiperidine, predominantly cis; (2R,6S)-2,6-dimethylpiperidine

登记号

• CAS号: 766-17-6; 504-03-0
• EC号: 207-981-6
• MDL号: MFCD00066304
• Beilstein号: 79827
• PubChem SID: 162245617; 24893548; 24865954
• PubChem CID: 641768

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.7448595
• LogD (pH = 7.4): -1.4086671
• Log P: 1.4906377
• 摩尔折射率: 35.673 cm^3
• 极化性: 14.445701 Å^3
• 极化表面积: 12.03 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

• 熔点: <-20°C
• 沸点: 126-129°C; 127-128 °C/768 mmHg(lit.)
• 闪点: 11°C(51°F); 12 °C; 53.6 °F
• 密度: 0.832; 0.84 g/mL at 25 °C(lit.)
• 折射率: 1.4400; n20/D 1.4394(lit.); n20/D 1.440
• 疏水性(logP): 1.973

安全信息

• RTECS编号: OK5775000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN2733
• 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): 2; II
• 危险公开号: 11-34; 11-36/37/38
• 安全公开号: 16-26; 16-26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H314-H318; H225-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P280-P303+P361+P353-P305+P351+P338-P310
• 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 1993 3/PG 2

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 98%; 99%
• Empirical Formula (Hill Notation): C7H15N

详细说明

Sigma Aldrich - 41470

包装
100 mL in glass bottle
Application
Reagent for elimination reactions1Reactant for corrosion inhibitors for iron in HCl2Catalyst for: Preparation of aliphatic amines3 Ketene forming eliminations4 Stereoselective synthesis of triflates5

Sigma Aldrich - D180300

包装
5, 100 g in glass bottle
Application
Reagent for elimination reactions1Reactant for corrosion inhibitors for iron in HCl2Catalyst for: Preparation of aliphatic amines3 Ketene forming eliminations4 Stereoselective synthesis of triflates5

参考文献

• Has been used as a base for the isolation of naturally-occurring carboxylic acids as their crystalline salts: J. Org. Chem., 30, 654 (1965).