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4-tert-Butylcalix[4]arene

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 9 MS (GC)

4-tert-Butylcalix[4]arene
SpectraBase Compound ID Fgwicp8ku5L
InChI InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChIKey NVKLTRSBZLYZHK-UHFFFAOYSA-N
Mol Weight 648.9 g/mol
Molecular Formula C44H56O4
Exact Mass 648.41786 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LJF7bsMh9cw
Name 4-tert-Butylcalix[4]arene
CAS Registry Number 60705-62-6
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C44H56O4
InChI InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChIKey NVKLTRSBZLYZHK-UHFFFAOYSA-N
Molecular Weight 648.928 g/mol
SMILES Oc1c2Cc3c(c(Cc4c(c(Cc5c(c(Cc1cc(C(C)(C)C)c2)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)O)cc(c3)C(C)(C)C)O
SPLASH splash10-0002-0000009000-b171a49438785d9d6cde
Source of Spectrum Y1-32-1162-3
Synonyms 5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene NSC 344251
Wiley ID 1526196