1,3-diethyl 2-(prop-2-en-1-yl)propanedioate

• ChemBase编号: 112628
• 分子式: C10H16O4
• 平均质量: 200.23164
• 单一同位素质量: 200.10485899
• SMILES: CCOC(=O)C(CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC=C
• InChI: InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
• InChIKey: GDWAYKGILJJNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
• IUPAC传统名: 1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
• 别名: 烯丙基丙二酸二乙酯; 二乙基烯丙基丙二酸酯; 烯丙基丙二酸二乙酯; Allylmalonic acid diethyl ester; Diethyl allylmalonate; ALLYL MALONIC ACID; 1,3-diethyl 2-(prop-2-en-1-yl)propanedioate

登记号

• CAS号: 2049-80-1
• EC号: 218-072-9
• MDL号: MFCD00009155
• Beilstein号: 1709466
• PubChem SID: 162098261; 24868223
• PubChem CID: 74900

理论计算性质

• Acid pKa: 15.679737
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8024224
• LogD (pH = 7.4): 1.8024224
• Log P: 1.8024224
• 摩尔折射率: 51.8438 cm^3
• 极化性: 20.474598 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

• 沸点: 222-223 °C; 222-223 °C(lit.); 222-223°C
• 闪点: 159.8 °F; 71 °C; 92°(197°F); 92°C(197°F)
• 密度: 1.015 g/mL at 25 °C; 1.015 g/mL at 25 °C(lit.); 1.016
• 折射率: 1.4310; n20/D 1.431; n20/D 1.431(lit.)
• 疏水性(logP): 2.23

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R: 36/37/38
• 安全公开号: 26-36; 26-37-60; S: 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H227; H315-H319-H335
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• 个人保护装置: 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: ≥95.0% (GC); 95%; 97%
• 级别: purum
• 线性分子式: CH2=CHCH2CH(COOC2H5)2

详细说明

MP Biomedicals - 05225044

Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (2-propene)Ti(O-i-Pr)2, readily prepared from Ti(O-i-Pr)4 and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):

Sigma Aldrich - 446114

包装
25 mL in glass bottle

参考文献

• Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (²-propene)Ti(O-i-Pr)₂, readily prepared from Ti(O-i-Pr)₄ and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):