CAS 815-17-8|3,3-Dimethyl-2-oxobutanoic acid|3,3-dimethyl-2-oxobutanoic acid|Trimethylpyruvic acid|3,3-dimethyl-2-oxobutanoic acid|Trimethylpyruvic acid|3,3-Dimethyl-2-oxobutyric acid|三甲基丙酮酸|t...

基本信息

化学结构

分子式

C₆H₁₀O₃

分子量

130.1418

精确质量

130.06299418

电荷

InChI

InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

InChIKey

IAWVHZJZHDSEOC-UHFFFAOYSA-N

Canonic Smiles

O=C(C(C)(C)C)C(=O)O

Isomeric Smiles

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

计算属性

JChem

LogD (pH = 7.4)

-1.51

LogD (pH = 5.5)

-0.12

Log P

1.87

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

3.51

极化表面积

54.37

极化性

12.91

摩尔折射率

31.69

LOG S

-0.98

数据来源

名称和标识

别名

Trimethylpyruvic acid3,3-Dimethyl-2-oxobutanoic acid三甲基丙酮酸Trimethylpyruvic acid3,3-Dimethyl-2-oxobutyric acid2-oxo-3,3-dimethylbutanoic acid2-oxo-3,3-dimethylbutyric acidtrimethylpyruvic acidtrimethylpyroracemic acid3,3-dimethyl-2-oxobutanoic acid3,3-dimethyl-2-oxobutyric acidbeta,beta-dimethyl-alpha-oxo-butyric acidtert-butylglyoxylic acid

IUPAC传统名

3,3-dimethyl-2-oxobutanoic acid trimethylpyruvic acid

IUPAC标准名

3,3-dimethyl-2-oxobutanoic acid

名称和标识

数据登录号

CAS号

815-17-8

MDL号

MFCD00154352

PubChem SID

16204179185379674