Diethyl 2,2'-{[26,28-dihydroxy-5,11,17,23-tetrakis(2-methyl-2-propanyl)pentacyclo[19.3.1.1^3,7.1^9,13.1^15,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,27-diyl]bis(oxy)}diacetate
[CAS# 97600-49-2]

Identification

• Classification: Chemical reagent >> Organic reagent >> Aromatic hydrocarbon reagent
• Name: Diethyl 2,2'-{[26,28-dihydroxy-5,11,17,23-tetrakis(2-methyl-2-propanyl)pentacyclo[19.3.1.1^3,7.1^9,13.1^15,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,27-diyl]bis(oxy)}diacetate
• Synonyms: O(1),O(3)-BIS(CARBETHOXYMETHYL)-P-TERT-BUTYLCALIX(4)ARENE; O(1),O(3)-Bis(carbethoxymethyl)-p-tert-butylcalix[4]arene
• Molecular Formula: C₅₂H₆₈O₈
• Molecular Weight: 821.09
• CAS Registry Number: 97600-49-2
• SMILES: CCOC(=O)COC1=C2CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)O)OCC(=O)OCC)C(C)(C)C
• InChI: 1S/C52H68O8/c1-15-57-43(53)29-59-47-35-17-31-21-39(49(3,4)5)23-33(45(31)55)19-37-27-42(52(12,13)14)28-38(48(37)60-30-44(54)58-16-2)20-34-24-40(50(6,7)8)22-32(46(34)56)18-36(47)26-41(25-35)51(9,10)11/h21-28,55-56H,15-20,29-30H2,1-14H3
• InChIKey: RCVLXPWJVXHCMD-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 182-184°C (Expl.)
• Boiling point: 803.6±65.0°C at 760 mmHg (Cal.)
• Flash point: 219.7±27.8°C (Cal.)

Safety Data

• Safety Description: CAUTION: May irritate eyes, skin, and respiratory tract

References

• (1): M. Bolte, C. Danila and V. Böhmer. Redetermination of 5,11,17,23-tetra-tert-butyl-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene chloroform disolvate at low temperature, Acta Cryst. (2003). E59, o533-o534