基本情報
- CAS
78092-53-2- 標準SMILES
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2- InChIKey
UOEYZAXKBKAKRO-UHFFFAOYSA-N- 分子式
- C66H84O6
- 平均分子量
- 973.4 g/mol
- 単同位体質量
- 972.62679039
概要
5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol is a substituted calixarene. It derives from a hydride of a calix[6]arene.
名称と識別子
- 優先名称
- p-tert-Butylcalix-6-arene
- IUPAC
- 5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
- 現地名
- 4-tert-ブチルカリックス[6]アレーン
- 英語名
- 4-tert-Butylcalix[6]arene
- 分子式
- C66H84O6
- 分子量
- 973.37
名称と別名
4-tert-Butylcalix[6]areneCalx-b 6p-tert-Butylcalix-6-arene4-tert-Butylcalix(6)areneB9OG173DMYNSC-3440295,11,17,23,29,35-Hexakis(1,1-dimethylethyl)heptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexolHeptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-RefChem:858189676-852-8Heptacyclo31.3.1.13,7.19,13.115,19.121,25.127,31dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-
名称をさらに表示
物性
構造計算による物性
- XLogP
- 19.4
- 極性表面積
- 121 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 6
- 回転可能結合数
- 6
- 重原子数
- 72
- 形式電荷
- 0
- 複雑度
- 1,330
物理化学的性質
- 融点
- 300 °C · ≥300 °C(lit.)
- 沸点
- 784.26 °C · 784.26°C (rough estimate)
- 比重(密度)
- 0.9131 · 0.9131 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 酸解離定数(Pka)
- 9.35 · 9.35±0.20(Predicted)
- 外見
- powder to crystal
- 色
- White to Almost white
- 水溶解度
- 9.73 mg/L · <9.73mg/L (温度は記載されていません)
- BRN
- 2611918 · 2611918
- InChIKey
- UOEYZAXKBKAKRO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C
化学的性質
化学的特性WHITE FINE CRYSTALLINE POWDER
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H228 (16.7%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-
Heptacyclo31.3.1.13,7.19,13.115,19.121,25.127,31dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 1 (16.7%)
安全データ
- wgk
- 3
- hs_code
- 29072990
- risk_code
- 36/37/38
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途金属、低分子化合物捕集研究用、有機合成原料。
使用Starting material for further derivatization, including halogenation, acylation, and diazo coupling.
調製方法
純化方法It is recrystallised from CHCl3 or CHCl3/MeOH to give a white solid from the mother liquors of the calix[8]arene preparation. The hexa-acetate (Ac2O/H2SO4) crystallises from CHCl3/MeOH with m 360-362o(dec), and the (SiMe3)6 derivative crystallises from CHCl3/MeOH with m 410-412o. Its stability in KOH-xylene is the same as for the 4-tert-butylcalix[4]arene. [Gutsche et al.J Am Chem Soc 103 3782 1981. See also Kluawer in Calixarenes, Vicens & B.hner eds Academic Press 1991, Beilstein 6 IV 7858.]
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