ethyl 3-(pyrrolidin-1-yl)but-2-enoate

• ChemBase编号: 144450
• 分子式: C10H17NO2
• 平均质量: 183.24748
• 单一同位素质量: 183.12592879
• SMILES: CCOC(=O)/C=C(\C)/N1CCCC1
• Canonical SMILES: CCOC(=O)/C=C(/N1CCCC1)\C
• InChI: InChI=1S/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3
• InChIKey: MSOQKPXSIHLODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(pyrrolidin-1-yl)but-2-enoate; ethyl (2E)-3-(pyrrolidin-1-yl)but-2-enoate
• IUPAC传统名: ethyl 3-(pyrrolidin-1-yl)but-2-enoate; ethyl (2E)-3-(pyrrolidin-1-yl)but-2-enoate
• 别名: (E)-3-(1-吡咯烷酮)巴豆酸乙酯; Ethyl (E)-3-(1-pyrrolidinyl)-2-butenoate; Ethyl (E)-3-pyrrolidinocrotonate; Ethyl (E)-3-(1-pyrrolidinyl)crotonate; (E)-3-(1-Pyrrolidinyl)crotonic acid ethyl ester

登记号

• CAS号: 54716-02-8
• EC号: 259-303-3
• MDL号: MFCD00014097
• Beilstein号: 1310113; 1074392
• PubChem SID: 162238665
• PubChem CID: 736203

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3351526
• LogD (pH = 7.4): 1.3351544
• Log P: 1.3351544
• 摩尔折射率: 53.8737 cm^3
• 极化性: 20.081154 Å^3
• 极化表面积: 29.54 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

• 沸点: 125-126°C/0.8mm
• 折射率: 1.5410

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36; 36/38
• 安全公开号: 26; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338

产品相关信息

• 纯度: 97%; 99% (GC)
• 适用性: complies for identity (IR)
• Empirical Formula (Hill Notation): C10H17NO2

参考文献

• Reacts with nitrile oxides, prepared in situ by the action of POCl₃ on aliphatic nitro-compounds, to give 3-alkyl-5-methyl-4-isoxazolecarboxylates, useful in annulation (see Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate, L00526): Org. Synth. Coll., 6, 592 (1988):