1,3,5-Tri-tert-butylbenzene(1460-02-2) IR2
Product Name1,3,5-Tri-tert-butylbenzene
CAS1460-02-2
Molecular FormulaC18H30
Molecular Weight246.43
InChIInChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
InChIKey GUFMBISUSZUUCB-UHFFFAOYSA-N
SmilesC1(C(C)(C)C)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
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MassMS-IW-8981 1,3,5-tri-tert-butylbenzene C18H30 (Mass of molecular ion: 246)
Source Temperature: 180 °C Sample Temperature: 150 °C Reservoir, 75 eV
29.0 6.2 39.0 1.0 41.0 10.7 55.0 1.5 57.0 52.2 58.0 2.4 77.0 1.0 79.0 1.1 91.0 2.1 94.0 4.2 100.0 1.4 108.0 6.2 108.5 1.1 115.0 1.1 117.0 1.0 119.0 1.1 128.0 1.1 129.0 1.0 131.0 1.2 159.0 1.1 175.0 4.1 203.0 1.1 215.0 1.3 231.0 100.0 232.0 19.0 233.0 1.7 246.0 13.6 247.0 2.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C18 H30 0.039 g : 0.5 ml CDCl3 1,3,5-tri-tert-butylbenzene 
Assign. Shift(ppm)
A 7.264 B 1.338
Hz ppm Int.2903.20 7.265 330 534.79 1.339 1000 525.27 1.315 22
in CDCl3
KBr disc
nujol mull
