99801-86-2 (1,1-丁二醇,1,1-Butanediol)

快速询单

结构式：

1,1-丁二醇MOL文件

CAS号：

99801-86-2

中文名称：

1,1-丁二醇

英文名称：

1,1-Butanediol

分子式：

C₄H₁₀O₂

分子量：

90.1210017204285

1,1-丁二醇(99801-86-2)名称与标识符

名称

英文别名：

1,1-Butanediol;CDQSJQSWAWPGKG-UHFFFAOYSA-N;25265-75-2;starbld0029295;NS00113659;butanediol;UNII-TMS4MGA0H4;DTXSID7074745;butane diol;99801-86-2;butane-1,1-diol;TMS4MGA0H4;

标识符

InChIKey：

CDQSJQSWAWPGKG-UHFFFAOYSA-N

Inchi：

1S/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3

SMILES：

OC(CCC)O

1,1-丁二醇(99801-86-2)物化性质

计算特性

精确分子量 : 90.068079557g/mol
氢键供体数量 : 2
氢键受体数量 : 2
可旋转化学键数量 : 2
同位素质量 : 90.068079557g/mol
重原子数量 : 6
复杂度 : 26.7
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） : 0.4
拓扑分子极性表面积 : 40.5Å²

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8. Elucidation of reaction network and kinetics between cellulose-derived 1,2-propanediol and methanol for one-pot biofuel production
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9. Chiral aggregation hierarchy in high-pressure resolved 2-butanol and 2,3-butanediol
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99801-86-2 (1,1-丁二醇,1,1-Butanediol)

1,1-丁二醇(99801-86-2)名称与标识符

名称

标识符

1,1-丁二醇(99801-86-2)物化性质

计算特性

1,1-丁二醇(99801-86-2)相关文献

目录