57768-96-4 ((Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1))

快速询单

结构式：

Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1)MOL文件

CAS号：

57768-96-4

英文名称：

Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1)

分子式：

C₅H₉NaO₃

分子量：

140.112932920456

Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1)(57768-96-4)名称与标识符

名称

英文别名：

Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1);Sodium 2-hydroxy-3-methylbutyrate;sodium,2-hydroxy-3-methylbutanoate;Q27260078;NS00086532;Sodium 2-hydroxy-3-methylbutanoate;UNII-4M5OTC1X2O;4M5OTC1X2O;Sodium alpha-hydroxyisovalerate;EINECS 260-937-8;SODIUM .ALPHA.-HYDROXYISOVALERATE;DTXSID10973352;57768-96-4;BUTANOIC ACID, 2-HYDROXY-3-METHYL-, MONOSODIUM SALT;BUTANOIC ACID, 2-HYDROXY-3-METHYL-, SODIUM SALT (1:1);

标识符

InChIKey：

CPGHJLCKGBLVMB-UHFFFAOYSA-M

Inchi：

1S/C5H10O3.Na/c1-3(2)4(6)5(7)8;/h3-4,6H,1-2H3,(H,7,8);/q;+1/p-1

SMILES：

[Na+].OC(C(=O)[O-])C(C)C

Butanoic acid,2-hydroxy-3-methyl-, sodium salt (1:1)(57768-96-4)物化性质

实验特性

PSA : 60.36
沸点 : 237.6°Cat760mmHg
闪点 : 111.8°C

计算特性

精确分子量 : 140.04497
氢键供体数量 : 1
氢键受体数量 : 3
可旋转化学键数量 : 2
同位素质量 : 140.044939
重原子数量 : 9
复杂度 : 92.2
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 : 1
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 : 2
拓扑分子极性表面积 : 60.4

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10. Organic chemistry
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