but-2-enal

• ChemBase编号: 3973
• 分子式: C4H6O
• 平均质量: 70.08984
• 单一同位素质量: 70.04186481
• SMILES: C/C=C/C=O
• Canonical SMILES: C/C=C/C=O
• InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
• InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: but-2-enal; (2E)-but-2-enal
• IUPAC传统名: methacrolein; crotonaldehyde
• 别名: 巴豆醛，主要为反式; 2-丁烯醛，顺式和反式混合物; 巴豆醛，顺式和反式混合物; 丁烯醛, 主要为反式; Crotonaldehyde, predominantly trans; Crotonaldehyde; crotoinic aldehyde; β-Methacrolein; (E)-but-2-enal; Crotonaldehyde; 2-Butenal, mixture of cis and trans; Crotonaldehyde, mixture of cis and trans; 2-Butenal

登记号

• CAS号: 123-73-9; 4170-30-3
• EC号: 204-647-1; 224-030-0
• MDL号: MFCD00007003
• Beilstein号: 906731; 1209254
• 默克索引号: 142596
• PubChem SID: 160967408; 24856909; 24855882; 24856634; 46506682
• PubChem CID: 447466
• CHEBI ID: 41607
• CHEMBL: 1086445
• Chemspider ID: 394562
• DrugBank ID: DB04381
• KEGG ID: C19377
• 维基百科标题: Crotonaldehyde

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.76096606
• LogD (pH = 7.4): 0.76096606
• Log P: 0.76096606
• 摩尔折射率: 22.0395 cm^3
• 极化性: 7.9271245 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

ALOGPS 2.1

• Log P: 0.88
• LOG S: -0.02
• 溶解度: 6.65e+01 g/l

分子性质

理化性质

• 外观: Colorless liquid
• 熔点: -76 °C(lit.); -76.5°C; -76°C
• 沸点: 101-102 °C(lit.); 103-104°C; 104 °C(lit.); 104.0°C
• 闪点: 13 °C; 48 °F; 48.2 °F; 55.4 °F; 8°C(46°F); 9 °C
• 自燃点: 320 °F
• 密度: 0.846 g/cm^3; 0.846 g/mL at 25 °C(lit.); 0.848; 0.853 g/mL at 20 °C(lit.)
• 折射率: 1.4362; 1.4370; n20/D 1.4362(lit.); n20/D 1.437
• 蒸汽压: 32 mmHg ( 20 °C)
• 蒸汽密度: 2.41 (vs air)

安全信息

• 保存注意事项: Air Sensitive
• RTECS编号: GP9499000; GP9625000
• 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: 1143; UN1143
• 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: 11-24/25-26-37/38-41-48/22-50-68; 11-24/25-26-37/38-48/22-68-50; R11 R24/25 R26 R37/38 R41 R48/22 R50 R68
• 安全公开号: 16-26-28-36/37/39-45-61; 26-28.1-36/37/39-45-61; 26-28-36/37/39-45-61; S26 S28 S36/37/39 S45 S61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS警示词: Danger
• NFPA704:
  

  3

  4

  2
• 爆炸极限: 19.5 %
• GHS危险声明: H225-H301-H311-H315-H318-H330-H335-H341-H373-H400; H225-H301-H311-H330-H315-H335-H341-H373-H400
• GHS警示性声明: P210-P260-P273-P280-P284-P301 + P310; P210-P280-P302+P352-P304+P340-P309-P310
• 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 1143 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99%; ≥99.5% (GC); 98%; 98+%
• 其他组分: ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer; ~1% H2O as stabilizer; 0.1-0.2% BHT as stabilizer; 1% H2O as stabilizer
• 线性分子式: CH3CH=CHCHO

详细说明

DrugBank - DB04381

Drug information: experimental

Sigma Aldrich - 275212

包装
500 mL in glass bottle

Sigma Aldrich - 27980

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 262668

包装
1 L in Sure/Seal™
100 mL in Sure/Seal™
5 mL in glass bottle