N-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE(10513-45-8) 13C NMR
Product NameN-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE
CAS10513-45-8
Molecular FormulaC8H14ClNO5
Molecular Weight239.65
InChIInChI=1S/C8H14NO.ClHO4/c1-7-5-6-9(10-7)8(2,3)4;2-1(3,4)5/h5-6H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKey MPSXGPCFLAGJOM-UHFFFAOYSA-M
Smiles[N+]1(C(C)(C)C)=CC=C(C)O1.Cl([O-])(=O)(=O)=O
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MassMS-NW-8266 2-tert-butyl-5-methylisoxazolium perchlorate C8H14ClNO5 (Mass of molecular ion: 239)
Source Temperature: 190 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.3 15.0 6.8 17.0 1.4 18.0 7.0 26.0 5.4 27.0 19.4 28.0 19.7 29.0 12.4 35.0 1.2 36.0 3.3 37.0 2.5 38.0 5.1 39.0 30.1 40.0 21.5 41.0 100.0 42.0 5.5 43.0 72.3 44.0 5.0 49.0 1.0 50.0 5.0 51.0 7.0 52.0 2.7 53.0 6.7 54.0 7.9 55.0 30.2 56.0 46.9 57.0 35.7 58.0 1.5 67.0 14.7 68.0 28.6 69.0 6.8 70.0 1.6 82.0 1.0 83.0 78.4 84.0 4.8 85.0 10.0 97.0 13.8 98.0 1.1 100.0 21.5 102.0 7.0 112.0 6.7 168.0 1.0
90 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H14 Cl N O5 0.044 g : 0.5 ml CDCl3 2-tert-butyl-5-methylisoxazolium perchlorate 
Assign. Shift(ppm)
A 9.27 B 6.94 C 2.76 D 1.797 J(A,B)=2.8HZ J(A,C)=0.4HZ J(B,C)=0.9HZ
Hz ppm Int.831.88 9.289 37 831.44 9.284 34 829.19 9.259 38 623.19 6.959 29 622.31 6.949 29 620.44 6.928 30 619.56 6.918 27 247.00 2.758 189 160.94 1.798 1000
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1H NMR 399.65 MHz C8 H14 Cl N O5 0.056 g : 0.5 ml DMSO-d6 2-tert-butyl-5-methylisoxazolium perchlorate Assign. Shift(ppm)
A 9.666 B 7.178 C 2.692 D 1.693 J(A,B)=2.8HZ 90MHZ : HSP-00-738
Hz ppm Int.3864.59 9.670 67 3861.85 9.664 69 2869.87 7.181 48 2868.04 7.177 48 2867.28 7.175 47 1076.20 2.693 302 676.88 1.694 1000 667.88 1.672 21 667.27 1.670 23
in CDCl3
KBr disc
nujol mull
