1,4-diethyl butanedioate

• ChemBase编号: 108857
• 分子式: C8H14O4
• 平均质量: 174.19436
• 单一同位素质量: 174.08920893
• SMILES: CCOC(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)OCC
• InChI: InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
• InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl butanedioate
• IUPAC传统名: diethyl succinate
• 别名: 丁二酸二乙酯; DIETHYL SUCCINATE; Diethyl succinate; Butanedioic acid diethyl ester; Succinic acid diethyl ester

登记号

• CAS号: 123-25-1
• EC号: 204-612-0
• MDL号: MFCD00009208
• Beilstein号: 907645
• 默克索引号: 148869
• PubChem SID: 24847094; 24901032; 24848485; 162095651; 24846069
• PubChem CID: 31249
• FEMA编号: 2377
• 欧洲委员会编号: 438
• Flavis Number: 9.444

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6069211
• LogD (pH = 7.4): 0.6069211
• Log P: 0.6069211
• 摩尔折射率: 42.5724 cm^3
• 极化性: 17.06897 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -20 °C(lit.); -21°C; 32 - 40°C
• 沸点: 216-218°C; 218 °C(lit.)
• 闪点: 195.8 °F; 90°C(194°F); 91 °C
• 密度: 1.043; 1.047 g/mL at 25 °C(lit.)
• 折射率: 1.4200; n20/D 1.42(lit.); n20/D 1.420
• 蒸汽密度: 6 (vs air)
• 疏水性(logP): 1.482
• 感官: apple; apricot; chocolate; cranberry; grape; musty; floral; fruity; peach; pear; wine-like; waxy; earthy

安全信息

• RTECS编号: WM7400000
• 德国WGK号: 2
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); ≥99.5% (GC); 95%; 97%; 98%; 99%
• 级别: analytical standard; FG; Halal; Kosher; NI; purum; ReagentPlus®
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C2H5OCOCH2CH2COOC2H5

详细说明

MP Biomedicals - 05209005

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112402

包装
1 kg in poly bottle
250 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - W237701

Biochem/physiol Actions
10-100ppm 时的味道
General description
天然存在：苹果、可可、葡萄、白兰地、威士忌和葡萄酒。
包装
1 kg in poly bottle
5kg，10kg 密闭塑料桶包装；样品，1kg 玻璃瓶包装
1 sample in glass bottle
5, 10, 25 kg in poly drum

参考文献

• Undergoes the Stobbe condensation with carbonyl compounds to give alkylidene derivatives; review: Org. React., 6, 1 (1951). For the Stobbe condensation with benzophenone to give the monoester of the product, see: Org. Synth. Coll., 4, 132 (1963).
• For an example of the acyloin condensation under silylating conditions to give 2-hydroxycyclobutanone, see: Org. Synth. Coll., 6, 167 (1988). An alternative work-up with bromine leads directly to 1,2-cyclobutanedione: Org. Synth. Coll., 7, 112 (1990):