90358-49-9 ((D-Mannitol-1,1-C-t2(9CI))

快速询单

结构式：

D-Mannitol-1,1-C-t2(9CI)MOL文件

CAS号：

90358-49-9

英文名称：

D-Mannitol-1,1-C-t2(9CI)

分子式：

C₆H₁₄O₆

分子量：

186.18798160553

D-Mannitol-1,1-C-t2(9CI)(90358-49-9)名称与标识符

名称

英文别名：

D-Mannitol-1,1-C-t2(9CI);D-MANNITOL-[1-3H(N)];D-(C~1~,C~1~-~3~H_2_)Mannitol;(2R,3R,4R,5R)-1,1-ditritiohexane-1,2,3,4,5,6-hexol;99745-65-0;DTXSID90745554;90358-49-9;Mannitol,d-,[1-3H(N)];

标识符

InChIKey：

FBPFZTCFMRRESA-KOIQRLOXSA-N

Inchi：

1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1/i1T2

SMILES：

O[C@H]([C@@H](C([3H])([3H])O)O)[C@@H]([C@@H](CO)O)O

D-Mannitol-1,1-C-t2(9CI)(90358-49-9)物化性质

实验特性

LogP : -3.58540
PSA : 121.38000

计算特性

精确分子量 : 186.095
氢键供体数量 : 6
氢键受体数量 : 6
可旋转化学键数量 : 5
同位素质量 : 186.095
重原子数量 : 12
复杂度 : 105
同位素原子数量 : 2
确定原子立构中心数量 : 4
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） : _3.1
拓扑分子极性表面积 : 121A^2

D-Mannitol-1,1-C-t2(9CI)(90358-49-9)安全信息

WGK Germany： 1
安全说明： 16-26-36
危险品标志： F Xi R
危险品运输编号： UN 2910 7
储存条件： 2-8°C
危险类别码： 11-36/37/38

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