ethyl cyclopropanecarboxylate

• ChemBase编号: 89703
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: O=C(C1CC1)OCC
• Canonical SMILES: CCOC(=O)C1CC1
• InChI: InChI=1S/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3
• InChIKey: LDDOSDVZPSGLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl cyclopropanecarboxylate
• IUPAC传统名: ethyl cyclopropanecarboxylate
• 别名: 环丙基甲酸乙酯; Ethyl cyclopropanecarboxylate; ETHYL CYCLOPROPANECARBOXYLATE; Cyclopropanecarboxylic Acid Ethyl Ester; Ethyl Cyclopropanecarboxylate; NSC 60696; Ethyl Cyclopropylcarboxylate; (Ethoxycarbonyl)cyclopropane; Ethyl cyclopropanecarboxylate 98%

登记号

• CAS号: 4606-07-9
• EC号: 225-010-4
• MDL号: MFCD00001282
• Beilstein号: 2039752
• PubChem SID: 162076566; 24894458
• PubChem CID: 78351

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.0591525
• LogD (pH = 7.4): 1.0591525
• Log P: 1.0591525
• 摩尔折射率: 29.5606 cm^3
• 极化性: 11.834835 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 129°C; 129-133 °C(lit.); 133-134°C; 133-134°C
• 闪点: 18 °C; 18°C; 18°C(64°F); 64.4 °F
• 密度: 0.96 g/ml; 0.96 g/mL at 25 °C(lit.); 0.960
• 折射率: 1.4200; n20/D 1.420(lit.)

安全信息

• 保存注意事项: Highly Flammable/Harmful
• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 3272; UN3272
• 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; R:11
• 安全公开号: 16; 26-37; S:9-16-29
• TSCA收录: 否
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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 3272 3/PG 2

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: C3H5CO2C2H5

详细说明

Sigma Aldrich - E21604

包装
25 g in glass bottle

Toronto Research Chemicals - E909050

Reagent used in the addition of cyclopropane.

参考文献

• Cave, C., et al.: Eur. J. Med. Chem., 25, 75 (1990)
• Kiyama, R., et al.: Chem. Pharm. Bull., 43, 960 (1990)
• Humphries, P., et al.: Bioorg. Med. Chem. Lett., 16, 6120 (1990)
• Annulation reagent for the conversion of aromatics to 2-methylindanones under Friedel-Crafts conditions: J. Am. Chem. Soc., 99, 5508 (1977); J. Org. Chem., 46, 3758 (1981):