({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine

• ChemBase编号: 125156
• 分子式: C8H17N3
• 平均质量: 155.24068
• 单一同位素质量: 155.14224756
• SMILES: N(=C=NCCCN(C)C)CC
• Canonical SMILES: CCN=C=NCCCN(C)C
• InChI: InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3
• InChIKey: LMDZBCPBFSXMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine
• IUPAC传统名: ({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine
• 别名: N-乙基-N′-(3-二甲基氨丙基)碳二亚胺; 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺; 1-(3-二甲基氨丙基)-3-乙基碳酰亚胺; 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide; EDC; WSC; N-Ethyl-N′-(3-dimethylaminopropyl)carbodiimide; N-(3-Dimethylaminopropyl)-N′-ethylcarbodiimide; N-Ethyl-N'-(3-dimethylaminopropyl)carbodiimide; 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide

登记号

• CAS号: 1892-57-5
• EC号: 217-579-2
• MDL号: MFCD00044916
• Beilstein号: 507429
• PubChem SID: 162219506; 24864550
• PubChem CID: 15908
• Chemspider ID: 15119
• 维基百科标题: 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7715313
• LogD (pH = 7.4): -1.5289264
• Log P: 0.62913024
• 摩尔折射率: 47.9251 cm^3
• 极化性: 18.138767 Å^3
• 极化表面积: 27.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 66-68°C/1mm
• 闪点: >110°C(230°F)
• 密度: 0.877 g/mL at 20 °C(lit.); 0.885
• 折射率: 1.4610; n20/D 1.461

安全信息

• 保存注意事项: Air & Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2735; UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-34-42/43; 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H334-H314-H318; H314
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (T); 98%
• Empirical Formula (Hill Notation): C8H17N3

详细说明

Sigma Aldrich - 39391

包装
10 mL in glass bottle
50 mL in Sure/Seal™
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 39391.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Free base form of 'Water-soluble' carbodiimide. For applications see following entry. In the presence of CuCl₂, (E)- or (Z)-2-substituted 3-hydroxy-3-phenylpropionate esters can be dehydrated stereoselectively to the corresponding (E) or (Z)-cinnamates: Tetrahedron Lett., 40, 5019 (1999).