2,3,4,5,6-PENTAMETHYLBENZYL CHLORIDE(484-65-1) MS
Product Name2,3,4,5,6-PENTAMETHYLBENZYL CHLORIDE
CAS484-65-1
Molecular FormulaC12H17Cl
Molecular Weight196.72
InChIInChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3
InChIKey CXUAEBDTJFKMBV-UHFFFAOYSA-N
SmilesC1(CCl)=C(C)C(C)=C(C)C(C)=C1C
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MassMS-NW-7965 2,3,4,5,6-pentamethylbenzyl chloride C12H17Cl (Mass of molecular ion: 196)
Source Temperature: 140 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 2.1 39.0 2.7 41.0 3.1 51.0 2.1 53.0 2.0 55.0 1.3 63.0 1.0 64.0 1.5 65.0 2.6 71.0 1.4 77.0 3.1 78.0 1.3 79.0 2.2 80.0 1.9 91.0 5.1 105.0 3.6 115.0 3.5 116.0 1.6 117.0 1.7 119.0 2.4 128.0 3.2 129.0 3.7 130.0 2.3 131.0 4.1 133.0 2.1 145.0 3.4 146.0 1.7 147.0 1.9 159.0 1.0 160.0 2.7 161.0 100.0 162.0 13.5 195.0 1.1 196.0 18.9 197.0 2.9 198.0 6.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H17 Cl 0.040 g : 0.5 ml CDCl3 2,3,4,5,6-pentamethylbenzyl chloride 
Assign. Shift(ppm)
A 4.722 B 2.343 C 2.22
Hz ppm Int.422.94 4.723 409 209.88 2.344 638 205.19 2.292 39 199.13 2.224 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
