1,3-diethyl 2,2-bis(hydroxymethyl)propanedioate

• ChemBase编号: 59303
• 分子式: C9H16O6
• 平均质量: 220.21974
• 单一同位素质量: 220.09468823
• SMILES: C(=O)(C(C(=O)OCC)(CO)CO)OCC
• Canonical SMILES: OCC(C(=O)OCC)(C(=O)OCC)CO
• InChI: InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3
• InChIKey: WIOHBOKEUIHYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2,2-bis(hydroxymethyl)propanedioate
• IUPAC传统名: 1,3-diethyl 2,2-bis(hydroxymethyl)propanedioate
• 别名: 双羟甲基丙二酸二乙酯; Diethyl bis(hydroxymethyl)malonate; Diethyl 2,2-bis(hydroxymethyl)malonate; Diethyl bis(hydroxymethyl)malonate; 1,3-diethyl 2,2-bis(hydroxymethyl)propanedioate; Bis(hydroxymethyl)malonic acid diethyl ester

登记号

• CAS号: 20605-01-0
• EC号: 243-916-8
• MDL号: MFCD00009130
• Beilstein号: 1788515
• PubChem SID: 24851874; 162064066
• PubChem CID: 311844

理论计算性质

• Acid pKa: 14.264538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.788255
• LogD (pH = 7.4): -0.78825504
• Log P: -0.788255
• 摩尔折射率: 50.6481 cm^3
• 极化性: 20.264492 Å^3
• 极化表面积: 93.06 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

• 熔点: 47-52°C; 49-51 °C(lit.)
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 疏水性(logP): 0.474

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 95+%; 97%
• 线性分子式: (HOCH2)2C(CO2CH2CH3)2

详细说明

MP Biomedicals - 05221865

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 198358

包装
25, 100 g in glass bottle
Application
由缩醛、1 醛1,2,3 和酮3,4 制备 1,3-二噁烷的试剂。

参考文献

• Intermediate for the preparation of substituted malonic, acrylic and isobutyric esters: J. Chem. Soc., 257 (1930); J. Org. Chem., 20, 780 (1955). For conversion to the useful dienophiles, ɑ-bromomethylacrylic acid and its ethyl ester, see: Org. Synth. Coll., 7, 210 (1990), and to bis(bromomethyl)acetic acid and its methyl ester, Org. Synth. Coll., 7, 319 (1990).