3,3-diethoxyprop-1-ene

• ChemBase编号: 108717
• 分子式: C7H14O2
• 平均质量: 130.18486
• 单一同位素质量: 130.09937969
• SMILES: CCOC(OCC)C=C
• Canonical SMILES: CCOC(OCC)C=C
• InChI: InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
• InChIKey: MCIPQLOKVXSHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethoxyprop-1-ene
• IUPAC传统名: 1-propene, 3,3-diethoxy-
• 别名: 3,3-二乙氧基丙烯; 丙烯醛缩二乙醇; 3,3-Diethoxy-1-propene; ACROLEIN DIETHYLACETAL; 3,3-diethoxyprop-1-ene; Acrolein diethyl acetal

登记号

• CAS号: 3054-95-3
• EC号: 221-276-0
• MDL号: MFCD00009239
• Beilstein号: 1701567
• PubChem SID: 24845184; 24890652; 162094607
• PubChem CID: 62477

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8483177
• LogD (pH = 7.4): 1.8483177
• Log P: 1.8483177
• 摩尔折射率: 37.4535 cm^3
• 极化性: 14.764178 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 124-125°C; 125 °C(lit.)
• 闪点: 13°C(55°F); 15 °C; 59 °F
• 密度: 0.852; 0.854 g/mL at 25 °C(lit.)
• 折射率: 1.4010; n20/D 1.398(lit.); n20/D 1.402

安全信息

• RTECS编号: AS1370000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2374; UN2374
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-36
• 安全公开号: 9-16-26-33
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P210-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
• RID/ADR: UN 2374 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (GC); 96%
• 级别: purum
• 线性分子式: CH2=CHCH(OCH2CH3)2

详细说明

MP Biomedicals - 05208456

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A24001

包装
25, 100 g in glass bottle

参考文献

• Protected acrolein equivalent. Reacts with Grignard reagents (CuBr catalysis) to give predominantly (Z)-enol ethers which can be hydrolyzed to 3-substituted propionaldehydes: Tetrahedron Lett., 3833 (1975). The (E)-enol ether is formed selectively with a Ni(II)-phosphine catalyst: Chem. Lett., 351 (1985).
• Heck coupling (see Palladium(II) acetate, 10516) occurs with aryl or vinyl bromides in the presence of morpholine or piperidine: J. Org. Chem., 46, 1061 (1981); J. Chem. Soc., Perkin 1, 2597 (1987):
  
• In the presence of acid, generates the ethoxyallyl cation which is a powerful dienophile, undergoing Diels-Alder reactions at low temperatures: J. Am. Chem. Soc., 109, 2182 (1987).