1,3-diethyl 2-propylpropanedioate

• ChemBase编号: 110435
• 分子式: C10H18O4
• 平均质量: 202.24752
• 单一同位素质量: 202.12050906
• SMILES: CCCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
• InChIKey: GRRSDGHTSMJICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-propylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-propylpropanedioate
• 别名: 丙基丙二酸二乙酯; 正丙基丙二酸二乙酯; Diethyl propylmalonate; DIETHYL N-PROPYLMALONATE; Diethyl 2-propylmalonate; n-Propylmalonic acid diethyl ester; Diethyl n-propylmalonate; 1,3-diethyl 2-propylpropanedioate; 2-Propylpropanedioic Acid 1,3-Diethyl Ester; Propylmalonic Acid Diethyl Ester; 2-Propylmalonic Acid Diethyl Ester; Diethyl 2-Propylmalonate; Diethyl n-Propylmalonate; NSC 53659; Diethyl Propylmalonate

登记号

• CAS号: 2163-48-6
• EC号: 218-492-2
• MDL号: MFCD00009168
• Beilstein号: 510157
• PubChem SID: 162095806; 24853714
• PubChem CID: 16552

理论计算性质

• Acid pKa: 14.461792
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1064103
• LogD (pH = 7.4): 2.1064103
• Log P: 2.1064103
• 摩尔折射率: 51.7997 cm^3
• 极化性: 20.722631 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Ethyl Acetate
• 外观: Colourless Oil
• 熔点: 178 - 180°C
• 沸点: 221-222 °C(lit.); 221-222°C; 54°C/Oil Pump
• 闪点: 197.6 °F; 91°C(197°F); 92 °C
• 密度: 0.987; 0.987 g/mL at 25 °C(lit.)
• 折射率: 1.4205; n20/D 1.418(lit.)
• 疏水性(logP): 2.714

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 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, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95%; 95+%; 99%
• 线性分子式: CH3CH2CH2CH(COOC2H5)2

详细说明

MP Biomedicals - 05215005

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 228818

包装
5 g in glass bottle

Toronto Research Chemicals - D444805

A diester derivative in relation to aquatic toxicity to Tetrahymena.

参考文献

• Konemann, H., et al.: Toxicology, 19, 209 (1981)
• Mekenyan, O., et al.: Arzneim.-Frosch., 24, 421 (1981)
• Bearden, A., et al.: Environ. Toxicol. Chem., 16, 1311 (1981)