CAS 17159-79-4|Ethyl 4-oxocyclohexanecarboxylate|ethyl 4-oxocyclohexane-1-carboxylate|ethyl 4-oxocyclohexane-1-carboxylate|4-(Ethoxycarbonyl)cyclohexan-1-one|Ethyl 4-oxocyclohexane-1-carboxylate|4-O...

基本信息

化学结构

分子式

C₉H₁₄O₃

分子量

170.20566

精确质量

170.09429431

电荷

InChI

InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

InChIKey

ZXYAWONOWHSQRU-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1CCC(=O)CC1

Isomeric Smiles

C1(CCC(=O)CC1)C(=O)OCC

计算属性

JChem

LogD (pH = 7.4)

1.21

LogD (pH = 5.5)

1.21

Log P

1.21

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

-6.89

极化表面积

43.37

极化性

18.20

摩尔折射率

44.01

LOG S

-0.74

数据来源

名称和标识

别名

Ethyl 4-oxocyclohexanecarboxylate4-(Ethoxycarbonyl)cyclohexan-1-oneEthyl 4-oxocyclohexane-1-carboxylate4-Oxocyclohexane-1-carboxylic Acid Ethyl Ester4-Cyclohexanonecarboxylic Acid Ethyl Ester4-(Ethoxycarbonyl)-1-cyclohexanone4-Oxocyclohexanecarboxylic Acid Ethyl Ester4-EthoxycarbonylcyclohexanoneNSC 250674Ethyl Cyclohexanone 4-Carboxylate4-CarboethoxycyclohexanoneEthyl 4-ketocyclohexylcarboxylate4-环己酮甲酸乙酯4-(Ethoxycarbonyl)cyclohexanone4-氧代环己基甲酸乙酯Ethyl 4-oxocyclohexanecarboxylate对环己酮甲酸乙酯Ethyl cyclohexanone-4-carboxylate4-环己酮羧酸乙酯ethyl 4-oxocyclohexane-1-carboxylate4-(ethoxycarbonyl)-1-cyclohexanone4-carboethoxycyclohexanone4-oxocyclohexane-1-carboxylic acid ethyl esterethyl 4-cyclohexanonecarboxylate4-oxocyclohexanecarboxylic acid ethyl ester4-cyclohexanonecarboxylic acid ethyl ester4-ethoxycarbonylcyclohexanone4-(ethoxycarbonyl)cyclohexanoneethyl 4-oxocyclohexanecarboxylateethyl 4-oxocyclohexan-1-carboxylate

IUPAC标准名

ethyl 4-oxocyclohexane-1-carboxylate

IUPAC传统名

ethyl 4-oxocyclohexane-1-carboxylate

名称和标识

数据登录号

CAS号

17159-79-4

MDL号

MFCD00013285

PubChem SID

1609783762485927585365746