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tert-Butylcalix[6]arene

tert-Butylcalix[6]arene structure

CAS No:
78092-53-2
Formula:
C66H84O6
Chemical Name:
tert-Butylcalix[6]arene
Synonyms:
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)-;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-Hexa-tert-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene;4-tert-Butylcalix[6]arene;p-tert-Butylcalix[6]arene;NSC 344029;p-t-Butylcalix[6]arene;tert-Butylcalix[6]arene;CALX-B 6;119035-89-1;172094-28-9;376646-20-7;865792-01-4;1263817-64-6
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

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.

tert-Butylcalix[6]arene Basic Attributes

Molecular Weight：

973.37

Exact Mass：

973.37

UNII：

B9OG173DMY

NSC Number：

344029

DSSTox ID：

DTXSID30319359

Characteristics

PSA：

121 Å²

Density：

0.9131

Melting Point：

373 °C

Boiling Point：

784.26°C (rough estimate)

Refractive Index：

1.6000 (estimate)

Water Solubility：

<9.73mg/L(temperature not stated)

PKA：

9.35±0.20

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

22-24/25

GHS Classification：

|Danger|H228 (16.67%): Flammable solid [Danger Flammable solids]|P201, P202, P210, P240, P241, P260, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P307+P311, P308+P313, P312, P314, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:973.4
XLogP3:19.4
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:972.62679039
Monoisotopic Mass:972.62679039
Topological Polar Surface Area:121
Heavy Atom Count:72
Complexity:1330
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-tert-Butylcalix[6]arene

CAS No.: 78092-53-2

Content: 99.00%

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