CAS No.81475-22-1,4-Tert-butylcalix[5]arene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	81475-22-1
Name:	4-Tert-butylcalix[5]arene
Article Data:	5

Formula:	C₅₅H₇₀O₅
Molecular Weight:	811.158
Synonyms:	P-Tert-butylcalix[5]arene;Penta-tert-butyl(pentahydroxy)calix[5]arene;4-tert-Butylcalix[5]arene,97%;
Density:	1.095 g/cm³
Melting Point:	310-312 °C(lit.)
Boiling Point:	792.3 °C at 760 mmHg
Flash Point:	270.5 °C
Appearance:	White to light brown crystalline powder
Safety:	22-24/25
PSA:	101.15000
LogP:	12.96950

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Specification

The CAS register number of 4-Tert-butylcalix[5]arene is 81475-22-1. It also can be called as Penta-tert-butyl(pentahydroxy)calix[5]arene and the systematic name about this chemical is 5,11,17,23,29-penta-tert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol. The molecular formula about this chemical is C₅₅H₇₀O₅ and the molecular weight is 811.14. It belongs to the following product categories which include Calixarenes; Functional Materials; Macrocycles for Host-Guest Chemistry; Chelation/Complexation Compounds; Synthetic Reagents and so on.

Physical properties about 4-Tert-butylcalix[5]arene are: (1)ACD/LogP: 15.16; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 15.16; (4)ACD/LogD (pH 7.4): 15.15; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 46.15 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 247.36 cm³; (15)Molar Volume: 740.7 cm³; (16)Polarizability: 98.06x10^-24cm³; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.095 g/cm³; (19)Flash Point: 270.5 °C; (20)Enthalpy of Vaporization: 119.25 kJ/mol; (21)Boiling Point: 792.3 °C at 760 mmHg; (22)Vapour Pressure: 4.53E-26 mmHg at 25 °C.

Uses of 4-Tert-butylcalix[5]arene: it can be used to produce calix[5]arene. This reaction will need reagents of AlCl₃, phenol and solvent of toluene. The yield is about 69%.

4-Tert-butylcalix[5]arene can be used to produce calix[5]arene.

When you are using this chemical, please be cautious about it as the following:
When you are using this chemical, do not breathe dust and avoid contact with skin and eyes. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide. If you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1c6cc(cc1Cc2cc(cc(c2O)Cc3cc(cc(c3O)Cc4c(O)c(cc(c4)C(C)(C)C)Cc5c(O)c(cc(c5)C(C)(C)C)C6)C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
(3)InChIKey: HTJNUHSOASZVHV-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
(5)Std. InChIKey: HTJNUHSOASZVHV-UHFFFAOYSA-N