CAS 91-04-3|2,6-bis(hydroxymethyl)-4-methylphenol|2,6-DIMETHYLOL-p-CRESOL|2,6-Bis(hydroxymethyl)-p-cresol|2,6-bis(hydroxymethyl)-4-methylphenol|2,6-Bis(hydroxymethyl)-4-methylphenol 97%|2,6-di(hydro...

基本信息

化学结构

分子式

C₉H₁₂O₃

分子量

168.18978

精确质量

168.07864424

电荷

InChI

InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3

InChIKey

KUMMBDBTERQYCG-UHFFFAOYSA-N

Canonic Smiles

OCc1cc(C)cc(c1O)CO

Isomeric Smiles

Oc1c(cc(cc1CO)C)CO

计算属性

JChem

Acid pKa

10.659863

质子受体

质子供体

LogD (pH = 5.5)

0.64839935

LogD (pH = 7.4)

0.64816517

Log P

0.64840233

摩尔折射率

46.7119

极化性

17.617008

极化表面积

60.69

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

2,6-DIMETHYLOL-p-CRESOL2,6-Bis(hydroxymethyl)-p-cresol2,6-Bis(hydroxymethyl)-4-methylphenol 97%2,6-di(hydroxymethyl)-4-methylphenol2,6-双(羟甲基)-对甲酚2,6-Bis(hydroxymethyl)-p-cresol(2-Hydroxy-5-methyl-1,3-phenylene)dimethanol 2,6-Bis(hydroxymethyl)-p-cresol 2,6-双(羟基甲基)-对-甲酚2-Hydroxy-5-methyl-1,3-benzenedimethanol

IUPAC标准名

2,6-bis(hydroxymethyl)-4-methylphenol

IUPAC传统名

2,6-bis(hydroxymethyl)-4-methylphenol

名称和标识

数据登录号

MDL号

MFCD00004619

CAS号

91-04-3

Beilstein号

1240237