CAS 1323-00-8|SANTALYL ACETATE|2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate|2-...

基本信息

化学结构

分子式

C₃₄H₅₂O₄

分子量

524.77428

精确质量

524.38656014

电荷

InChI

InChI=1S/2C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4;1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,13-15H,5,7-10H2,1-4H3;6,15-16H,2,5,7-11H2,1,3-4H3

InChIKey

ZUPBLUYKASBIGF-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\CCC1(C)C2CC3C1(C)C3C2)/COC(=O)C.C/C(=C\CCC1(C)C2CCC(C1=C)C2)/COC(=O)C

Isomeric Smiles

CC(=O)OC/C(=C/CCC1(C)C2CCC(C2)C1=C)/C.CC(=O)OC/C(=C/CCC1(C)C2CC3C(C2)C13C)/C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.6796637

LogD (pH = 7.4)

3.6796637

Log P

3.6796637

摩尔折射率

78.3786

极化性

30.87284

极化表面积

26.3

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

SANTALYL ACETATE

IUPAC标准名

2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

IUPAC传统名

2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

名称和标识

数据登录号

CAS号

1323-00-8

PubChem SID

162096794

PubChem CID

71299776

数据登录号

化合物性质

产品相关信息

质检报告