691-45-2 ((1-Butene-1,3-dione)

快速询单

结构式：

1-Butene-1,3-dioneMOL文件

CAS号：

691-45-2

英文名称：

1-Butene-1,3-dione

分子式：

C₄H₄O₂

分子量：

84.0733613967896

1-Butene-1,3-dione(691-45-2)名称与标识符

名称

英文别名：

1-Butene-1,3-dione;but-1-ene-1,3-dione;acetylketene;AKOS015950715;A835770;BWRFQFVRMJWEQW-UHFFFAOYSA-N;DTXSID70505416;691-45-2;

标识符

MDL：

MFCD16039403

InChIKey：

BWRFQFVRMJWEQW-UHFFFAOYSA-N

Inchi：

1S/C4H4O2/c1-4(6)2-3-5/h2H,1H3

SMILES：

O=C(C=C=O)C

1-Butene-1,3-dione(691-45-2)物化性质

实验特性

LogP : -0.03680
PSA : 34.14000

计算特性

精确分子量 : 84.02110
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 1
同位素质量 : 84.021129366g/mol
重原子数量 : 6
复杂度 : 98.1
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 : 0
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） : 0.2
拓扑分子极性表面积 : 34.1Å²

1-Butene-1,3-dione(691-45-2)上下游

3-四氟乙氧基硝基苯 2,3-丁二烯酸乙酯

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