1,3-diethyl 2-ethylidenepropanedioate

• ChemBase编号: 90326
• 分子式: C9H14O4
• 平均质量: 186.20506
• 单一同位素质量: 186.08920893
• SMILES: O(C(=O)C(=CC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(=CC)C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
• InChIKey: LBBAWVLUOZVYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-ethylidenepropanedioate
• IUPAC传统名: 1,3-diethyl 2-ethylidenepropanedioate
• 别名: 亚乙基丙二酸二乙酯; Diethyl ethylidenemalonate; Ethylidenemalonic acid diethyl ester; Diethyl 2-ethylidenepropane-1,3-dioate; Diethyl 2-ethylidenemalonate

登记号

• CAS号: 1462-12-0
• EC号: 215-965-5
• MDL号: MFCD00009145
• Beilstein号: 1773932
• PubChem SID: 24894296; 162077146
• PubChem CID: 73831

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.978896
• LogD (pH = 7.4): 1.978896
• Log P: 1.978896
• 摩尔折射率: 48.0746 cm^3
• 极化性: 18.645124 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

• 沸点: 115-116°C/17mm; 115-118 °C/17 mmHg(lit.); 115-118°C°C/17mm
• 闪点: >110°C(230°F); >113 °C; >235.4 °F
• 密度: 1.019; 1.019 g/mL at 25 °C(lit.)
• 折射率: 1.4420; n20/D 1.442(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• 线性分子式: CH3CH=C(CO2C2H5)2

详细说明

Sigma Aldrich - D94801

包装
5 g in glass bottle

参考文献

• Addition of dibromocarbene (bromoform/NaOH) gives the dibromocyclopropane in good yield: Tetrahedron Lett., 26, 6353 (1985). Reaction with propargyl bromides in the presence of zinc leads to cyclopentenes: Synthesis, 150 (1978).
• Reaction with crotyltriisopropoxytitanium produces the anti-adduct as the major product: J. Chem. Soc., Chem. Commun., 386 (1985):