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4-Tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester
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Name

4-Tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester

 EINECS N/A
CAS No. 97600-39-0 Density 1.095g/cm3
PSA 142.12000 LogP 11.32080
Solubility N/A Melting Point 155-158 °C
Formula C60H80O12 Boiling Point 911.5 °C at 760 mmHg
Molecular Weight 993.288 Flash Point 339.6 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 97600-39-0 (4-TERT-BUTYLCALIX[4]ARENE-TETRAACETIC ACID TETRAETHYL ESTER) Hazard Symbols N/A
Synonyms

Pentacyclo[19.3.1.13,7.19,13.115,19]octacosane,acetic acid deriv.;4-tert-Butyl calix[4]arene-O,O',O'',O'''-tetraacetic acidtetraethyl ester;4-tert-Butylcalix[4]arenetetra-O-acetic acid tetraethylester;5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)calix[4]arene;Sodium ionophore X;tert-Butyl calix[4]arenetetraacetic acid tetraethyl ester;

Article Data 33

4-Tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester Specification

The 4-Tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester, with CAS registry number 97600-39-0, belongs to the following product categories: (1)Pharmacetical; (2)Calixarenes; (3)Functional Materials; (4)Macrocycles for Host-Guest Chemistry; (5)Chelation/Complexation Compounds; (6)Synthetic Reagents. It has the systematic name of tetraethyl 2,2',2'',2'''-{[5,11,17,23-tetra-tert-butylpentacyclo[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-25,26,27,28-tetrayl]tetrakis(oxy)}tetr aacetate. This chemical is a kind of white crystalline powder. When use it, do not breathe dust and avoid contact with skin and eyes.

Physical properties of 4-Tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester: (1)ACD/LogP: 13.96; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 13.96; (4)ACD/LogD (pH 7.4): 13.96; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 12; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 142.12 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 279.77 cm3; (15)Molar Volume: 906.8 cm3; (16)Polarizability: 110.91×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.095 g/cm3; (19)Flash Point: 339.6 °C; (20)Enthalpy of Vaporization: 132.59 kJ/mol; (21)Boiling Point: 911.5 °C at 760 mmHg; (22)Vapour Pressure: 4.16E-34 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)COc1c5cc(cc1Cc2cc(cc(c2OCC(=O)OCC)Cc3c(OCC(=O)OCC)c(cc(c3)C(C)(C)C)Cc4c(OCC(=O)OCC)c(cc(c4)C(C)(C)C)C5)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3
(3)InChIKey: HZHADWCIBZZJNV-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3
(5)Std. InChIKey: HZHADWCIBZZJNV-UHFFFAOYSA-N

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