1,1-diethyl cyclobutane-1,1-dicarboxylate

• ChemBase编号: 81867
• 分子式: C10H16O4
• 平均质量: 200.23164
• 单一同位素质量: 200.10485899
• SMILES: O=C(C1(C(=O)OCC)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)OCC
• InChI: InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3
• InChIKey: JPNJEJSZSMXWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-diethyl cyclobutane-1,1-dicarboxylate
• IUPAC传统名: 1,1-diethyl cyclobutane-1,1-dicarboxylate
• 别名: 环丁基-1,1-二羧酸二乙酯; 1,1-环丁烷-乙二酸二乙酯; Diethyl cyclobutane-1,1-dicarboxylate; DIETHYL 1,1-CYCLOBUTANEDICARBOXYLATE; Diethyl cyclobutane-1,1-dicarboxylate; 1,1-Cyclobutanedicarboxylic acid diethyl ester; Diethyl 1,1-cyclobutanedicarboxylate; 1,1-diethyl cyclobutane-1,1-dicarboxylate; 1,1-Cyclobutanedicarboxylic Acid 1,1-Diethyl Ester; NSC 9017

登记号

• CAS号: 3779-29-1
• EC号: 223-239-4
• MDL号: MFCD00019261
• Beilstein号: 2050195
• PubChem SID: 24857254; 162068986
• PubChem CID: 77410

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7541301
• LogD (pH = 7.4): 1.7541301
• Log P: 1.7541301
• 摩尔折射率: 49.8975 cm^3
• 极化性: 20.010502 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol,
• 外观: Colourless Oil
• 熔点: 54 - 57°C
• 沸点: 104-105 °C/12 mmHg(lit.); 96-98°C/8mm
• 闪点: 192.2 °F; 89 °C; 89°C(192°F)
• 密度: 1.05 g/mL at 20 °C(lit.); 1.050
• 折射率: 1.4360
• 疏水性(logP): 1.94

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 是
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-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: ≥98.0% (GC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H16O4

详细说明

MP Biomedicals - 05211954

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 28690

包装
25 mL in glass bottle

Toronto Research Chemicals - D444170

Intermediate in the production of Carboplatin

参考文献

• Miyadera, A., et al.: Chem. Pharm. Bull., 48, 563 (2000)
• Tavares, F., et al.: J. Med. Chem., 47, 5057 (2000)
• Sun, D., et al.: Bioorg. Med. Chem. Lett., 19, 1522 (2000)