1,4-diethyl but-2-enedioate

• ChemBase编号: 89054
• 分子式: C8H12O4
• 平均质量: 172.17848
• 单一同位素质量: 172.07355886
• SMILES: O(C(=O)/C=C/C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)/C=C/C(=O)OCC
• InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: IEPRKVQEAMIZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl but-2-enedioate; 1,4-diethyl (2E)-but-2-enedioate
• IUPAC传统名: 1,4-diethyl but-2-enedioate; 1,4-diethyl (2E)-but-2-enedioate
• 别名: 顺丁烯二酸二乙酯; 马来酸二乙酯; 富马酸二乙酯; Diethyl fumarate; Maleic acid diethyl ester; Diethyl maleate; Diethyl fumarate; trans-2-Butenedioic acid diethyl ester; Fumaric acid diethyl ester; DIETHYL MALEATE

登记号

• CAS号: 141-05-9; 623-91-6
• EC号: 210-819-7; 205-451-9
• MDL号: MFCD00009191; MFCD00064455
• Beilstein号: 775347; 1100825
• PubChem SID: 24902021; 162075940; 24894328; 24871608; 24882313; 24894309
• PubChem CID: 638144
• Flavis Number: 9.351

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4311564
• LogD (pH = 7.4): 1.4311564
• Log P: 1.4311564
• 摩尔折射率: 43.6424 cm^3
• 极化性: 16.818705 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

• 熔点: 1°C; -10 °C(lit.); 1-2 °C(lit.); ca 0°C
• 沸点: 218°C; 218-219 °C(lit.); 225 °C(lit.); 98-100°C/14mm
• 闪点: 197.6 °F; 199.4 °F; 91°C(195°F); 92 °C; 93 °C
• 自燃点: 662 °F
• 密度: 1.050; 1.052 g/ml; 1.052 g/mL at 25 °C(lit.); 1.064 g/mL at 25 °C(lit.)
• 折射率: 1.4400; n20/D 1.44(lit.); n20/D 1.440; n20/D 1.441; n20/D 1.441(lit.)
• 蒸汽压: 1 mmHg ( 14 °C)
• 蒸汽密度: 5.93 (vs air)
• 感官: banana; citrus

安全信息

• 保存注意事项: Harmful
• RTECS编号: EM5950000; ON1225000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2; 3
• 危险公开号: 22; 36; 36-43; R:22
• 安全公开号: 26-36/37; 36; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H302-H227; H317-H319; H319
• GHS警示性声明: P210-P280-P264-P301+P312-P403+P235-P501A; P280-P305 + P351 + P338; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; 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: ≥96%; ≥97.0% (GC); ≥98.0% (GC); 97%; 98%
• 级别: NI; purum
• 杂质: ≤2% diethyl fumarate
• 线性分子式: C2H5OCOCH=CHCOOC2H5

详细说明

MP Biomedicals - 05204966

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05206007

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D97703

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - W505005

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - D95654

包装
5, 100, 500 g in glass bottle

参考文献

• Cathodic reduction in ethanol leads to electro-hydrodimerization to tetraethyl butane-1,2,3,4-tetracarboxylate: Org. Synth. Coll., 7, 479 (1990).