CAS 123-42-2|2-Methyl-2-pentanol-4-one|Diacetonealcool|diacetone alcohol|4-Hydroxy-4-methyl-2-pentanone|4-Idrossi-4-metil-pentan-2-one|4-Hydroxy-2-keto-4-methylpentane|DIACETONE ALCOHOL, CERTIFIED G...

基本信息

化学结构

分子式

C₆H₁₂O₂

分子量

116.15828

精确质量

116.08372962

电荷

InChI

InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey

SWXVUIWOUIDPGS-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

计算属性

JChem

LogD (pH = 7.4)

0.22

LogD (pH = 5.5)

0.22

Log P

0.22

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

15.22

极化表面积

37.30

极化性

12.76

摩尔折射率

31.65

LOG S

-0.01

数据来源

名称和标识

别名

4-Idrossi-4-metil-pentan-2-one4-Hydroxy-4-methyl-2-pentanoneDiacetonealcoolDiketone alcohol2-Methyl-2-pentanol-4-one4-Hydroxy-2-keto-4-methylpentaneDIACETONE ALCOHOL, CERTIFIED GRADEDiacetonalkoholDiacetonalcohol4-hydroxy-4-methylpentan-2-one2-Pentanone, 4-hydroxy-4-methylDiacetone alcoholDiacetone alcohol双丙酮醇4-Hydroxy-4-methyl-2-pentanone4-羟基-4-甲基-2-戊酮4-Hydroxy-4-methyl-2-pentanonediacetone alcoholAcetonyldimethylcarbinolDimethyl acetonyl carbinol2-Methyl-2-pentanol-4-oneDiacetonalkohol4-hydroxy-4-methylpentan-2-one4-Hydroxy-2-keto-4-methylpentaneDiacetonyl alcoholDiacetone-alcool4-Hydroxy-4-methyl-2-pentanone

IUPAC标准名

4-hydroxy-4-methylpentan-2-one

IUPAC传统名

diacetone alcohol

名称和标识

数据登录号

CAS号

123-42-2

EC号

204-626-7

Chemspider ID

13838151