Pentamethylbenzene(700-12-9) IR2
Product NamePentamethylbenzene
CAS700-12-9
Molecular FormulaC11H16
Molecular Weight148.24
InChIInChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
InChIKey BEZDDPMMPIDMGJ-UHFFFAOYSA-N
SmilesC1(C)=CC(C)=C(C)C(C)=C1C
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MassMS-NW-4461 pentamethylbenzene C11H16 (Mass of molecular ion: 148)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 2.2 39.0 3.8 41.0 4.1 51.0 2.8 53.0 2.4 55.0 1.0 63.0 1.6 64.0 1.5 65.0 2.8 77.0 4.3 78.0 1.1 79.0 2.2 91.0 8.0 92.0 1.0 93.0 1.3 103.0 1.4 105.0 5.4 115.0 4.6 116.0 2.4 117.0 5.3 118.0 1.7 119.0 2.2 128.0 1.4 129.0 1.2 131.0 2.5 132.0 1.2 133.0 100.0 134.0 11.4 147.0 7.6 148.0 53.8 149.0 6.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H16 0.048 g : 0.5 ml CDCl3 pentamethylbenzene 
Assign. Shift(ppm)
A 6.82 B *1 2.22 C 2.20 D *1 2.16
Hz ppm Int.610.44 6.816 121 199.06 2.223 989 196.63 2.196 654 193.56 2.162 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
