5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol

• ChemBase编号: 81891
• 分子式: C88H112O8
• 平均质量: 1297.82608
• 单一同位素质量: 1296.83572054
• SMILES: Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)C2)O)C(C)(C)C)O)O)O)O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc(c1)c2O)cc(c6)C(C)(C)C)O)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C88H112O8/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89/h33-48,89-96H,25-32H2,1-24H3
• InChIKey: OLZFZIXORGGLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol; 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
• IUPAC传统名: 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}.1^{33,37}.1^{39,43}]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol; 5,11,17,23,29,35,41,47-octa-tert-butylnonacyclo[43.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1.1^3^3,^3^7.1^3^9,^4^3]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
• 别名: 4-叔丁基杯[8]芳烃; 4-(tert-Butyl)calix[8]arene; 4-tert-Butylcalix[8]arene

登记号

• CAS号: 68971-82-4
• MDL号: MFCD00075392
• Beilstein号: 2612052
• PubChem SID: 162069010; 24861510; 24851346
• PubChem CID: 434172

理论计算性质

• Acid pKa: 7.627194
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): 26.66306
• LogD (pH = 7.4): 26.420933
• Log P: 26.66628
• 摩尔折射率: 403.072 cm^3
• 极化性: 154.11703 Å^3
• 极化表面积: 161.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 411-412 °C(lit.); 411-412°C; 411-412°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (HPLC); 95%; 96%
• 级别: purum
• Empirical Formula (Hill Notation): C88H112O8

详细说明

Sigma Aldrich - 347531

Application
用于进一步衍生化反应的原料，包括卤化、酰化和重氮偶合反应。1,2
包装
5, 25 g in glass bottle

Sigma Aldrich - 19724

Other Notes
杯芳烃是杯形化合物，具有主客体配位反应研究的潜在价值；综述1

参考文献

• For a study of esterification under various conditions, see: J. Org. Chem., 61, 2195 (1996).