prop-2-enal

• ChemBase编号: 125619
• 分子式: C3H4O
• 平均质量: 56.06326
• 单一同位素质量: 56.02621475
• SMILES: O=CC=C
• Canonical SMILES: C=CC=O
• InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
• InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-enal
• IUPAC传统名: acrolein
• 别名: 2-丙烯醛; 丙烯醛; Acraldehyde; Acrylic Aldehyde; Allyl Aldehyde; Ethylene Aldehyde; Acrolein; 2-Propen-1-one; Acrylaldehyde; Aqualin; Magnacide B; Magnacide H; NSC 8819; Prop-2-en-1-al; Propenal; Acrolein (stabilized with hydroquinone); 2-Propenal; Acrolein

登记号

• CAS号: 107-02-8
• EC号: 203-453-4
• MDL号: MFCD00006998
• Beilstein号: 741856
• 默克索引号: 14128
• PubChem SID: 162219969; 24881771; 24845183; 24846970
• PubChem CID: 7847
• CHEBI ID: 15368
• CHEMBL: 721
• Chemspider ID: 7559
• IUPHAR配体索引: 2418
• KEGG ID: C01471
• 美国药典/FDA物质标识码: 7864XYD3JJ
• 维基百科标题: Acrolein

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.37433103
• LogD (pH = 7.4): 0.37433103
• Log P: 0.37433103
• 摩尔折射率: 16.366 cm^3
• 极化性: 6.085805 Å^3
• 极化表面积: 17.07 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

• 溶解度: Appreciable (> 10%) in water; Chloroform; Methanol
• 外观: Clear Colourless Liquid; Colorless to yellow liquid.; Irritating odor.; Liquid
• 熔点: -87 °C(lit.); -87°C; -88 °C (-126 °F)
• 沸点: 51-53°C; 53 °C(lit.); 53 °C (127 °F)
• 闪点: -20.2 °F; -26 °C; -29 °C
• 自燃点: 428 °F
• 密度: 0.839 g / mL; 0.839 g/mL at 25 °C(lit.); 0.84
• 折射率: n20/D 1.403; n20/D 1.403(lit.)
• 蒸汽压: 4.05 psi ( 20 °C)
• 蒸汽密度: 1.94 (vs air)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Air & Light Sensitive
• RTECS编号: AS1050000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1092; UN1092
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 11-24/25-26-34-50
• 安全公开号: 16-26-28-36/37/39-45-61; 23-26-28-36/37/39-45-61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS09
• GHS警示词: Danger
• 主要危害: Highly poisonous. Causes severe irritation to exposed membranes. Extremely flammable liquid and vapor.
• NFPA704:
  

  3

  4

  3
• 爆炸极限: 31 %
• GHS危险声明: H225-H301-H311-H314-H330-H400; H225-H301-H311-H330-H314-H400
• GHS警示性声明: P210-P260-P273-P280-P284-P301 + P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1092 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (as anhydrous, GC); 90%; 96%, stab. with hydroquinone
• 级别: analytical standard
• 包装: pkg of 1000 mg
• 杂质: <10% water and cyclic dimer
• 其他组分: ~0.2% hydroquinone as stabilizer; ~3% water as stabilizer; 0.1-0.2 wt. % hydroquinone as stabilizer
• 线性分子式: CH2=CHCHO

详细说明

Sigma Aldrich - 110221

包装
25, 500 mL in Sure/Seal™

Toronto Research Chemicals - A191200

Acrolein is used in the synthesis of acrylic acid.

参考文献

• Cant, N.W. et al.: J. Physical Chem., 75, 2914 (1971)