2-[(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase编号: 88530
• 分子式: C4H11NO2
• 平均质量: 105.13564
• 单一同位素质量: 105.0789786
• SMILES: N(CCO)CCO
• Canonical SMILES: OCCNCCO
• InChI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
• InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC传统名: diethanolamine
• 别名: 2,2′-亚氨基二乙醇; 二(2-羟乙基)胺; 二乙醇胺; 2,2′-Iminodiethanol; Bis(2-hydroxyethyl)amine; DIETHANOLAMINE; Bis(hydroxyethyl)amine; N,N-Bis(2-hydroxyethyl)amine; β,β'-Dihydroxydiethylamine; Diolamine; N-Ethylethanamine; 2-[(2-Hydroxyethyl)amino]ethanol; 2,2'-Iminobisethanol; Iminodiethanol; Bis(beta-hydroxyethyl)amine; 2,2'-Iminodiethanol; Diethanolamine; 2,2'-Dihydroxydiethylamine; Bis(2-hydroxyethyl)amine; DEA; DIETHANOLAMINE, ACS; Diethanolamine

登记号

• CAS号: 111-42-2
• EC号: 203-868-0
• MDL号: MFCD00002843
• Beilstein号: 605315
• 默克索引号: 143107
• PubChem SID: 24858999; 162075471; 24850269; 24894233; 24893286; 24858998; 24864724
• PubChem CID: 8113
• CHEBI ID: 28123
• CHEMBL: 119604
• Chemspider ID: 13835604
• KEGG ID: D02337
• 医学主题词(MeSH): diethanolamine
• 美国药典/FDA物质标识码: AZE05TDV2V
• 维基百科标题: Diethanolamine

理论计算性质

• Acid pKa: 15.300873
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.699595
• LogD (pH = 7.4): -3.419327
• Log P: -1.5730824
• 摩尔折射率: 27.278 cm^3
• 极化性: 10.888223 Å^3
• 极化表面积: 52.49 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

• 溶解度: H2O: soluble1 M at 20 °C, clear, colorless; Miscible in water
• 外观: APHA: ≤15; Colourless crystals
• 熔点: 22-25 °C; 27 - 28 °C; 27-30°C; 27-30°C; 28 °C(lit.); 28.00°C (301.15K)
• 沸点: 217 °C/150 mmHg(lit.); 268-270°C; 268-270°C; 27 - 28 °C (decomposition); 271.05°C (544.2K)
• 闪点: 138 °C; 154 °C (closed cup); 176°C(349°F); 179°C; 280.4 °F
• 自燃点: 365 - 370 °C (DIN 51794); 365 °C; 689 °F
• 密度: 1.097; 1.097 g mL^-1; 1.097 g/mL at 25 °C(lit.); ca. 1.091 at 30 °C
• 折射率: 1.477; 1.4770; n20/D 1.477(lit.)
• 蒸汽压: .00037 hPa at 25 °C; <0.98 atm ( 100 °C); <1 Pa (at 20 °C)
• 蒸汽密度: 3.6 (vs air)
• 分配系数: 1.761
• 紫外吸收波长: 260 nm; λ: 260 nm Amax: 0.04; λ: 280 nm Amax: 0.02
• pKa: 8.88
• 气味: Odourless
• 热容: 137 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -2.6548–-2.6498 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -496.4–-491.2 kJ mol^-1
• pH值: 11.0-12.0 (25 °C, 1 M in H2O)

安全信息

• 保存条件: Room Temperature (15-30°C); Room Temperature (15-30°C), Desiccate
• 保存注意事项: Harmful/Corrosive/Hygroscopic; Hygroscopic
• RTECS编号: KL2975000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1760
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-38-41-48/22; R:22-38-41-48/22; r22, r38, r41, r48/22
• 安全公开号: 26-36/37/39-46; S:26-46-36/37/39; s2, s26, s36/37/39
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• 欧盟危险品索引: 603-071-00-1
• GHS危险品标识: GHS corrosion; GHS exclamation mark; GHS health hazard; GHS05; GHS07; GHS08
• GHS警示词: DANGER; Danger
• 半数致死量: 12.2 g kg^-1 (dermal, rabbit); 120 mg kg^-1 (intraperitoneal, rat); 710 mg kg^-1 (oral, rat); 778 mg kg^-1 (intravaneous, rat)
• 爆炸极限: 1.6–10.6%; 10.6 %
• GHS危险声明: 302, 315, 318, 373; H302-H315-H318-H373; H318-H315-H373-H302
• GHS警示性声明: 280, 305+351+338; P260-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.5%; ≥96.0% (GC); ≥98% (GC); ≥98.0%; ≥98.5%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.7% (GC); 98%; 99%
• 级别: ACS; ACS reagent; analytical standard; JIS special grade; puriss. p.a.; purum; REAGENT; reagent grade; SAJ first grade
• 燃烧残渣: ≤0.005%
• 杂质: ≤0.0005% Phosphorus (P); ≤0.15% water; ≤0.2% water; ≤0.3% water (Karl Fischer); ≤0.6% water; ≤1.0% C2H7NO; ≤1.0% C6H15NO3; insoluble matter, passes filter test
• 痕量阳离子: Al: ≤0.0005%; Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤0.0005%; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤0.0005%; Cu: ≤1 mg/kg; Fe: ≤0.0005%; Fe: ≤1 mg/kg; K: ≤0.005%; K: ≤20 mg/kg; Li: ≤1 mg/kg; Mg: ≤0.0005%; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤0.005%; Na: ≤20 mg/kg; NH4+: ≤0.05%; Ni: ≤1 mg/kg; Pb: ≤0.001%; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤0.0005%; Zn: ≤1 mg/kg
• 痕量阴离子: carbonate (CO32-): ≤2000 mg/kg; chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• 有效期: (limited shelf life, expiry date on the label)
• 产品质量级别: PREMIUM
• λ: 1 M in H2O
• 产品线: BioUltra
• Equivalent Weight: 104.0-106.0 Apparent
• 线性分子式: HN(CH2CH2OH)2

详细说明

MP Biomedicals - 02152516

ACS Reagent Grade
Purity: ≥98.5%

MP Biomedicals - 02150166

Purity: 98%

Sigma Aldrich - 31589

Other Notes
Component in diethanolamine-hydrochloric acid buffer (pH 7.80 - 9.90);1 Improved chemiluminescent detection of alkaline phosphatase.2

Sigma Aldrich - D83303

包装
1 kg in glass bottle
5, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D83303.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 398179

包装
1 kg in poly bottle
500 g in poly bottle

Sigma Aldrich - D8885

包装
1 kg in poly bottle
25, 100, 500 g in poly bottle

参考文献

• Boronic acids can be protected as cyclic boronates which are generally high-melting crystalline solids: J. Am. Chem. Soc., 77, 2491 (1955). NMR evidence has been presented indicating that derivatives of this type have a transannular B-N bond: J. Organomet. Chem., 246, 213 (1983):
  
• For use in the modification of a boronic acid cleft in formation of a sodium-saccharide cotransporter, see: J. Org. Chem., 60, 2147 (1995). For use of the butyl cyclic boronate in the formation of a chiral dioxaborolane ligand, see: Org. Synth., 76, 86 (1998). See also Appendix 6.