CAS 3385-34-0|ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate|ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate|ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate|异脱氢乙酸乙酯|Ethyl 4,6-dimethyl-2-oxo-2H-p...

基本信息

化学结构

分子式

C₁₀H₁₂O₄

分子量

196.19988

精确质量

196.07355886

电荷

InChI

InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3

InChIKey

FBPWNVQUVXSXKS-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(C)cc(=O)oc1C

Isomeric Smiles

c1(c(oc(=O)cc1C)C)C(=O)OCC

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

1.3625457

LogD (pH = 7.4)

1.3625457

Log P

1.3625457

摩尔折射率

51.7135

极化性

19.512714

极化表面积

52.6

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

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylateEthyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate异脱氢乙酸乙酯Ethyl isodehydracetate4,6-二甲基-2-氧-2H-吡喃-5-甲酸乙酯4,6-二甲基阔马酸乙酯Ethyl isodehydroacetateIsodehydroacetic acid ethyl ester

IUPAC传统名

ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

IUPAC标准名

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

名称和标识

数据登录号

CAS号

3385-34-0

MDL号

MFCD00006643

EC号

222-195-3