1,8-DIMETHYLNAPHTHALENE(569-41-5) MS
Product Name1,8-DIMETHYLNAPHTHALENE
CAS569-41-5
Molecular FormulaC12H12
Molecular Weight156.22
InChIInChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3
InChIKey XAABPYINPXYOLM-UHFFFAOYSA-N
SmilesC1(C)=C2C(C=CC=C2C)=CC=C1
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MassMS-NW-6299 1,8-dimethylnaphthalene C12H12 (Mass of molecular ion: 156)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.1 39.0 2.8 50.0 1.7 51.0 4.1 57.5 1.2 62.0 1.5 63.0 5.3 64.0 3.6 65.0 1.2 70.5 1.9 74.0 1.6 75.0 2.3 75.5 1.7 76.0 8.5 76.5 2.9 77.0 8.0 77.5 1.0 78.0 2.8 87.0 1.1 89.0 1.5 102.0 1.1 115.0 10.1 116.0 1.2 126.0 1.2 127.0 3.8 128.0 5.9 129.0 3.2 139.0 4.7 140.0 1.3 141.0 52.1 142.0 6.8 150.0 1.1 151.0 3.1 152.0 9.6 153.0 13.6 154.0 5.7 155.0 24.0 156.0 100.0 157.0 12.8
parameter in CCl4
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C12 H12 in CCl4 1,8-dimethylnaphthalene 
Parameter ppm Hz
D(A) 7.128 D(B) 7.182 D(C) 7.543 J(A,B) 7.0 J(A,C) 1.8 J(B,C) 8.0 D(D) 2.907 BARTLE,K.D. & JONES,D.W. J.MOL.SPECTROSC. 32, 353 (1969)
Hz ppm Int.2267.97 7.560 79 2265.96 7.553 81 2260.19 7.534 91 2258.18 7.527 94 2162.56 7.209 60 2155.57 7.185 128 2147.83 7.159 116 2142.15 7.140 119 2140.14 7.134 124 2135.16 7.117 57 2133.15 7.110 47 872.11 2.907 1000
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1H NMR 399.65 MHz C12 H12 17.9 mg : 0.5 ml CDCl3 1,8-dimethylnaphthalene Assign. Shift(ppm)
A 7.657 B 7.277 C 7.238 D 2.923
Hz ppm Int.3065.55 7.671 99 3064.45 7.668 109 3057.86 7.652 109 3056.40 7.648 122 2917.11 7.300 98 2910.03 7.282 203 2902.22 7.262 197 2899.54 7.256 28 2895.26 7.245 153 2894.53 7.243 158 2888.43 7.228 73 2887.70 7.226 71 1168.21 2.924 1000
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1H NMR 89.56 MHz C12 H12 0.049 g : 0.5 ml CDCl3 1,8-dimethylnaphthalene Assign. Shift(ppm)
A 7.63 B 7.25 C 7.22 D 2.904
Hz ppm Int.689.50 7.699 48 686.06 7.661 83 682.94 7.626 44 679.75 7.590 85 658.69 7.355 53 651.69 7.277 258 649.19 7.249 117 645.50 7.208 386 642.88 7.179 28 642.44 7.174 29 641.75 7.166 27 260.19 2.906 1000
in CDCl3
KBr disc
nujol mull
CATION RADICAL, OXIDATION WITH SBCL5
