13329-78-7 ((2,4-Decanedione)

快速询单

结构式：

2,4-DecanedioneMOL文件

CAS号：

13329-78-7

英文名称：

2,4-Decanedione

分子式：

C₁₀H₁₈O₂

分子量：

170.248723506927

2,4-Decanedione(13329-78-7)名称与标识符

名称

英文别名：

2,4-Decanedione;Decane-2,4-dione;Einecs 236-379-6;1-Hexyl-1,3-butanedione;AKOS040751498;13329-78-7;starbld0041347;SCHEMBL184565;4QA3UZ5A2H;decane-7,9-dione;DTXSID90158049;NS00051077;Acetylmethylhexyl ketone;

标识符

InChIKey：

WTVNFKVGGUWHQC-UHFFFAOYSA-N

Inchi：

1S/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h3-8H2,1-2H3

SMILES：

O=C(CC(C)=O)CCCCCC

2,4-Decanedione(13329-78-7)物化性质

实验特性

折射率 : 1.4494 (estimate)
沸点 : 239.9°C (rough estimate)
闪点 : 89.3°C
密度 : 0.9409 (rough estimate)

计算特性

精确分子量 : 170.13068
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 7
同位素质量 : 170.13068
重原子数量 : 12
复杂度 : 150
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） : 2.3
拓扑分子极性表面积 : 34.1

2,4-Decanedione(13329-78-7)相关文献

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9. Syntheses of 2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecanols
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