5729-47-5 ((2-Pentenal, 4-oxo-)

快速询单

结构式：

2-Pentenal, 4-oxo-MOL文件

CAS号：

5729-47-5

英文名称：

2-Pentenal, 4-oxo-

分子式：

C₅H₆O₂

分子量：

98.0999417304993

2-Pentenal, 4-oxo-(5729-47-5)名称与标识符

名称

英文别名：

2-Pentenal, 4-oxo-;4-KETO-2-PENTENAL;acetylacrolein;5729-47-5;(E)-4-oxopent-2-enal;GBLMMVFQENXAFZ-NSCUHMNNSA-N;4-Ketopentenal;4-oxo-2-pentenal;3-Acetylacrolein;

标识符

InChIKey：

GBLMMVFQENXAFZ-NSCUHMNNSA-N

Inchi：

1S/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3/b3-2+

SMILES：

O=C(/C=C/C=O)C

2-Pentenal, 4-oxo-(5729-47-5)物化性质

实验特性

PSA : 34.14
折射率 : 1.427
沸点 : 199.5°C at 760 mmHg
闪点 : 70.5°C
密度 : 0.989

计算特性

精确分子量 : 98.03678
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 2
同位素质量 : 98.036779
重原子数量 : 7
复杂度 : 103
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 1
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.3
拓扑分子极性表面积 : 34.1

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10. Notes
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