CAS 13171-00-1|4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane|1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone|1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-one|Celestolid...

基本信息

化学结构

分子式

C₁₇H₂₄O

分子量

244.37186

精确质量

244.18271539

电荷

InChI

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

InChIKey

IKTHMQYJOWTSJO-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C

Isomeric Smiles

O=C(c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)C

计算属性

JChem

Acid pKa

16.178307

质子受体

质子供体

LogD (pH = 5.5)

4.6707015

LogD (pH = 7.4)

4.6707015

Log P

4.6707015

摩尔折射率

77.0316

极化性

29.704052

极化表面积

17.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-oneCelestolide1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanoneADBI1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-ethanoneCelestolideEsperone4-Acetyl-1,1-dimethyl-6-tert-butylindanCrysolide4-Acetyl-6-tert-butyl-1,1-dimethylindan

IUPAC传统名

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

IUPAC标准名

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

名称和标识

数据登录号

CAS号

13171-00-1

MDL号

MFCD00046324

PubChem SID

162072867