1-methoxypropa-1,2-diene

• ChemBase编号: 141511
• 分子式: C4H6O
• 平均质量: 70.08984
• 单一同位素质量: 70.04186481
• SMILES: COC=C=C
• Canonical SMILES: COC=C=C
• InChI: InChI=1S/C4H6O/c1-3-4-5-2/h4H,1H2,2H3
• InChIKey: RRWJXAJEGRDMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxypropa-1,2-diene
• IUPAC传统名: 1-methoxypropa-1,2-diene
• 别名: 1-甲氧基-1,2-丙二烯; 甲氧基丙二烯; Methyl propadienyl ether; NSC 363923; 1-Methoxy-1,2-propadiene; Methoxyallene

登记号

• CAS号: 13169-00-1
• MDL号: MFCD00153022
• PubChem SID: 162235745
• PubChem CID: 139403

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.86614585
• LogD (pH = 7.4): 0.86614585
• Log P: 0.86614585
• 摩尔折射率: 20.9864 cm^3
• 极化性: 7.9985356 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: -18.4 °F; -28 °C
• 密度: 0.832 g/mL at 25 °C
• 折射率: n20/D 1.429

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1993
• 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
• 危险公开号: 11
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 级别: technical grade
• Empirical Formula (Hill Notation): C4H6O

详细说明

Sigma Aldrich - 694126

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Multicomponent reactions with nitriles and carboxylic acids followed by cyclocondensation for synthesis of enantiopure pyridines1
• Intermolecular hydroamination2
• One-pot synthesis of alkoxy and (alkylsulfanyl)-substituted pyrroles and dihydropyridines3
• Intermolecular [4+2] cycloaddition with dienes4
• Allenyl cyclization and subsequent transformation into dicarbonyl, cyclopentenones, and butenolide compounds5
• Insertion reactions of C-C pi-bonds into alkylidenesilacyclopropanes6