CAS 487-51-4|ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate|ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate|4-CARBETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONE|4-Carbethoxy-3-methyl-2-cyclohexen-1-one|hagem...

基本信息

化学结构

分子式

C₁₀H₁₄O₃

分子量

182.21636

精确质量

182.09429431

电荷

InChI

InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3

InChIKey

VLTANIMRIRCCOQ-UHFFFAOYSA-N

Canonic Smiles

CC1=CC(=O)CCC1C(=O)OCC

Isomeric Smiles

CCOC(=O)C1CCC(=O)C=C1C

计算属性

JChem

Acid pKa

17.163115

质子受体

质子供体

LogD (pH = 5.5)

1.6881589

LogD (pH = 7.4)

1.6881589

Log P

1.4548255

摩尔折射率

49.3803

极化性

19.032686

极化表面积

43.37

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

IUPAC传统名

ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate hagemann's ester

IUPAC标准名

ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate

别名

4-CARBETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONE4-Carbethoxy-3-methyl-2-cyclohexen-1-oneHagemann's esterEthyl 2-methyl-4-oxo-2-cyclohexenecarboxylateHagemann 酯2-甲基-4-羰基-2-环己烯-1-羧酸乙酯Hagemann’s ester4-乙氧基羰基-3-甲基-2-环己烯-1-酮

名称和标识

数据登录号

CAS号

Chemspider ID

PubChem CID

维基百科标题

PubChem SID

1620953322489274624885722