4-TERT-BUTYLBENZO-18-CROWN-6
Product Name
4-TERT-BUTYLBENZO-18-CROWN-6
CAS 14098-26-1
MF
MW
InChI InChI=1S/C20H33O6/c1-20(2,3)26-16-14-23-11-10-21-8-9-22-12-13-24-18-6-4-5-7-19(18)25-15-17-26/h4-7H,8-17H2,1-3H3
InChIKey HJPWSZCXEBXUDS-UHFFFAOYSA-N
Smiles O1C2=CC=CC=C2OCCOCCOCCOCCO(C(C)(C)C)CC1
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Assign. Shift(ppm)
A 6.944
B 6.905
C 6.815
D *1 4.187
E *1 4.142
F *2 3.93
G *2 3.91
J 3.79 to 3.75
K 3.74 to 3.70
L 3.68
M 1.282
J(A,B)=2.3HZ. J(B,C)=8.4HZ.
Spectral Code: 1H NMR : 400 MHz in CDCl3
ppm Int. Assign.
148.65 300 1
147.09 235 2
144.81 240 3
118.17 311 4
114.30 272 5
113.18 241 6
70.96 424 7 *
8 *
70.86 1000 9 *
10 *
11 *
12 *
69.96 347 13 *
69.89 285 14 *
69.69 314 15 *
69.42 279 16 *
34.35 307 17
31.50 799 18
Spectral Code: 13C NMR : in CDCl3
Spectral Code: IR : nujol mull