CAS 90-50-6|3,4,5-Trimethoxycinnamic acid 98%|3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid|TMCA|3,4,5-trimethoxycinnamic acid|(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid|(2E)-3-(3,4,5-trimethoxyphenyl...

基本信息

化学结构

分子式

C₁₂H₁₄O₅

分子量

238.23656

精确质量

238.08412355

电荷

InChI

InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

InChIKey

YTFVRYKNXDADBI-SNAWJCMRSA-N

Canonic Smiles

COc1cc(/C=C/C(=O)O)cc(c1OC)OC

Isomeric Smiles

c1(c(cc(/C=C/C(=O)O)cc1OC)OC)OC

计算属性

JChem

LogD (pH = 7.4)

-1.67

LogD (pH = 5.5)

-0.22

Log P

1.66

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

3.62

极化表面积

64.99

极化性

24.17

摩尔折射率

62.45

LOG S

-2.18

数据来源

名称和标识

别名

3,4,5-Trimethoxycinnamic acid 98%(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid(2E)-3-(3,4,5-Trimethoxyphenyl)acrylic acid3,4,5-Trimethoxycinnamic acid3,4,5-三甲氧基肉桂酸3,4,5-TRIMETHOXYCINNAMIC ACID3,4,5-Trimethoxycinnamic acid, predominantly trans3,4,5-三甲氧基肉桂酸,主体成分为反式TMCA3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid3,4,5-trimethoxycinnamic acid3,4,5-Trimethoxyphenylacrylic acid3-(3,4,5-trimethoxyphenyl)acrylic acidO-Methylsinapic acid

IUPAC传统名

TMCA 3,4,5-trimethoxycinnamic acid

IUPAC标准名

3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

名称和标识

数据登录号

MDL号

MFCD00004388

CAS号

90-50-6

EC号

201-999-8