3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone

• ChemBase编号: 165310
• 分子式: C36H36O12
• 平均质量: 660.66384
• 单一同位素质量: 660.22067659
• SMILES: C1(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCOC(=O)c3ccc1cc3)cc2
• Canonical SMILES: O=C1OCCCCOC(=O)c2ccc(cc2)C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCOC(=O)c3ccc1cc3)cc2
• InChI: InChI=1S/C36H36O12/c37-31-25-7-9-27(10-8-25)33(39)45-21-3-4-23-47-35(41)29-15-17-30(18-16-29)36(42)48-24-6-5-22-46-34(40)28-13-11-26(12-14-28)32(38)44-20-2-1-19-43-31/h7-18H,1-6,19-24H2
• InChIKey: HRNLXZWSSMMFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.2^1^0,^1^3.2^2^2,^2^5]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone
• IUPAC传统名: 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.2^1^0,^1^3.2^2^2,^2^5]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone
• 别名: 3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-10,12,22,24,34,36,37,39,41-nonaene-2,9,14,21,26,33-hexone; PBT Cyclic Trimer; 3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,11,13(12),22,23,25(24),34,37-nonaene-2,9,14,21,26,33-hexone; Cyclotris(1,4-butylene Terephthalate)

登记号

• CAS号: 63440-94-8
• PubChem SID: 162259443
• PubChem CID: 22186544

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.1579914
• LogD (pH = 7.4): 7.1579914
• Log P: 7.1579914
• 摩尔折射率: 172.9488 cm^3
• 极化性: 66.4622 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - C988975

Cyclotris(1,4-butylene terephthalate) is a cyclic trimer of poly(butylene terephthalate), a thermoplastic engineering polymer.

参考文献

• East, G.C. et al.: Polymer, 23, 323 (1982)