CAS 3878-55-5|4-methoxy-4-oxobutanoic acid|Succinic acid monomethyl ester|4-methoxy-4-oxobutanoic acid|丁二酸单甲酯|Monomethyl Succinate|琥珀酸单甲酯|Succinic acid monomethyl ester|mono-Methyl hydro...

基本信息

化学结构

分子式

C₅H₈O₄

分子量

132.11462

精确质量

132.04225874

电荷

InChI

InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)

InChIKey

JDRMYOQETPMYQX-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CCC(=O)O

Isomeric Smiles

C(=O)(CCC(=O)O)OC

计算属性

JChem

LogD (pH = 7.4)

-3.38

LogD (pH = 5.5)

-1.71

Log P

-0.25

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

4.05

极化表面积

63.60

极化性

12.28

摩尔折射率

28.31

LOG S

0.55

数据来源

名称和标识

IUPAC标准名

4-methoxy-4-oxobutanoic acid

别名

Succinic acid monomethyl ester丁二酸单甲酯Monomethyl Succinate琥珀酸单甲酯Succinic acid monomethyl estermono-Methyl hydrogen succinate丁二酸一甲酯4-methoxy-4-oxobutanoic acidMethyl Hydrogen Succinate3-carbomethoxypropanoic acidbutanedioic acid, 1-methyl estersuccinic acid 4-methyl estermonomethyl succinatesuccinic acid monomethyl esterbutanedioic acid 1-methyl esterbutanedioic acid monomethyl estersuccinic acid, monomethyl estermethyl hydrogen succinate

IUPAC传统名

4-methoxy-4-oxobutanoic acid butanedioic acid, monomethyl ester

名称和标识

数据登录号

EC号

223-408-2

PubChem SID

2489722216203559524848514163835596

CAS号

3878-55-5

Beilstein号

1722669