ethyl 4-oxocyclohexane-1-carboxylate

• ChemBase编号: 15069
• 分子式: C9H14O3
• 平均质量: 170.20566
• 单一同位素质量: 170.09429431
• SMILES: C1(CCC(=O)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC(=O)CC1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
• InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxocyclohexane-1-carboxylate
• IUPAC传统名: ethyl 4-oxocyclohexane-1-carboxylate
• 别名: 4-环己酮羧酸乙酯; 4-氧代环己基甲酸乙酯; 4-环己酮甲酸乙酯; 对环己酮甲酸乙酯; Ethyl 4-oxocyclohexanecarboxylate; 4-Oxocyclohexanecarboxylic Acid Ethyl Ester; 4-(Ethoxycarbonyl)-1-cyclohexanone; 4-Carboethoxycyclohexanone; 4-Cyclohexanonecarboxylic Acid Ethyl Ester; 4-Ethoxycarbonylcyclohexanone; 4-Oxocyclohexane-1-carboxylic Acid Ethyl Ester; Ethyl 4-ketocyclohexylcarboxylate; Ethyl Cyclohexanone 4-Carboxylate; NSC 250674; 4-(Ethoxycarbonyl)cyclohexan-1-one; Ethyl 4-oxocyclohexane-1-carboxylate; 4-(Ethoxycarbonyl)cyclohexanone; Ethyl cyclohexanone-4-carboxylate; Ethyl 4-oxocyclohexanecarboxylate

登记号

• CAS号: 17159-79-4
• MDL号: MFCD00013285
• Beilstein号: 2520501
• PubChem SID: 24859275; 160978376
• PubChem CID: 317638

理论计算性质

• Acid pKa: 19.186474
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2136408
• LogD (pH = 7.4): 1.2136408
• Log P: 1.2136408
• 摩尔折射率: 44.005 cm^3
• 极化性: 17.447 Å^3
• 极化表面积: 43.37 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

• 溶解度: Chloroform; Methanol
• 外观: Clear Colorless Oil
• 沸点: 150-152 °C/40 mmHg(lit.); 150-152°C/40mm; 150-152°C/40mm
• 闪点: 110 °C; 110°C; 230 °F
• 密度: 1.068; 1.068 g/mL at 25 °C(lit.)
• 折射率: 1.459; 1.4590; 1.4600; n20/D 1.461(lit.)
• 疏水性(logP): 0.253

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: (O=)C6H9CO2C2H5

详细说明

Apollo Scientific Ltd - OR5848

Used in the preparation of dopamine agonists Biorg.Med.Chem.Lett. 1993,3,639

Sigma Aldrich - 320625

包装
1 g in glass bottle
Application
用于制备多巴胺激动剂1 和四环二萜类的骨架。2

Toronto Research Chemicals - E925360

A cyclohexanone derivative used in the study of cyclohexanone monooxygenase and its mutants as catalysts.

参考文献

• Rial, D.V. et al.: Eur. J. Org. Chem., 7, 1203 (2008)
• Kayser, M.M. et al.: J. Org. Chem., 71, 8424 (2008)