4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde

• ChemBase编号: 141276
• 分子式: C60H90O8
• 平均质量: 939.3518
• 单一同位素质量: 938.66356984
• SMILES: CCCCCCOc1c(cc(c(c1)/C=C/c1c(cc(c(c1)OCCCCCC)C=O)OCCCCCC)OCCCCCC)/C=C/c1c(cc(c(c1)OCCCCCC)C=O)OCCCCCC
• Canonical SMILES: CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC
• InChI: InChI=1S/C60H90O8/c1-7-13-19-25-35-63-55-41-50(32-34-52-44-60(68-40-30-24-18-12-6)54(48-62)46-58(52)66-38-28-22-16-10-4)56(64-36-26-20-14-8-2)42-49(55)31-33-51-43-59(67-39-29-23-17-11-5)53(47-61)45-57(51)65-37-27-21-15-9-3/h31-34,41-48H,7-30,35-40H2,1-6H3
• InChIKey: RFRRVJVGGHCOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde
• IUPAC传统名: 4-[2-(4-{2-[4-formyl-2,5-bis(hexyloxy)phenyl]ethenyl}-2,5-bis(hexyloxy)phenyl)ethenyl]-2,5-bis(hexyloxy)benzaldehyde
• 别名: 2,5-双(己氧基)-1,4-双[2,5-双(己氧基)-4-甲酰基-苯乙炔]苯; 2,5-Bis(hexyloxy)-1,4-bis[2,5-bis(hexyloxy)-4-formyl-phenylenevinylene]benzene

登记号

• CAS号: 349095-04-1
• MDL号: MFCD08276858
• PubChem SID: 162235510; 24884700
• PubChem CID: 15468258

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 18.410124
• LogD (pH = 7.4): 18.410124
• Log P: 18.410124
• 摩尔折射率: 287.3684 cm^3
• 极化性: 110.888954 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 124-128 °C
• 紫外吸收波长: λmax 446 nm

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C60H90O8

详细说明

Sigma Aldrich - 664944

包装
1 g in glass bottle