1,5-DIMETHYLNAPHTHALENE(571-61-9) MS
Product Name1,5-DIMETHYLNAPHTHALENE
CAS571-61-9
Molecular FormulaC12H12
Molecular Weight156.22
InChIInChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
InChIKey SDDBCEWUYXVGCQ-UHFFFAOYSA-N
SmilesC1(C)=C2C(C(C)=CC=C2)=CC=C1
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MassMS-NW-4406 1,5-dimethylnaphthalene C12H12 (Mass of molecular ion: 156)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.1 39.0 2.5 50.0 1.6 51.0 3.9 57.5 1.2 62.0 1.4 63.0 4.6 64.0 3.8 65.0 1.1 70.5 2.1 74.0 1.4 75.0 1.7 76.0 5.9 76.5 1.6 77.0 7.5 77.5 1.1 78.0 3.0 89.0 1.4 102.0 1.1 115.0 11.2 116.0 1.5 126.0 1.2 127.0 4.3 128.0 7.2 129.0 4.1 139.0 5.4 140.0 2.1 141.0 58.3 142.0 8.9 151.0 2.0 152.0 7.1 153.0 9.6 154.0 3.8 155.0 28.3 156.0 100.0 157.0 12.1 220.0 2.0 222.0 2.0
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C12 H12 11 wt% in CDCl3 1,5-dimethylnaphthalene 
Parameter ppm Hz
D(A) 7.253 D(B) 7.327 D(C) 7.805 J(A,B) 6.9 J(A,C) 1.0 J(B,C) 8.8 D(D) 2.628 BARTLE,K.D. & JONES,D.W. J.MOL.SPECTROSC. 32, 353 (1969)
Hz ppm Int.2346.56 7.822 85 2345.40 7.818 86 2337.92 7.793 97 2336.81 7.789 98 2206.26 7.354 67 2199.36 7.331 113 2197.67 7.326 55 2190.81 7.303 108 2179.42 7.265 117 2178.26 7.261 122 2172.51 7.242 68 2171.35 7.238 60 788.41 2.628 1000
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1H NMR 89.56 MHz C12 H12 0.043 g : 0.5 ml CDCl3 1,5-dimethylnaphthalene Assign. Shift(ppm)
A 7.84 B 7.38 C 7.31 D 2.673
Hz ppm Int.708.31 7.909 52 705.94 7.883 65 701.75 7.836 41 700.94 7.827 61 699.94 7.816 61 698.63 7.801 84 668.94 7.470 63 662.00 7.392 182 656.13 7.327 107 654.50 7.308 317 649.88 7.257 27 649.06 7.248 27 239.50 2.675 1000
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1H NMR 399.65 MHz C12 H12 13.3 mg : 0.5 ml CDCl3 1,5-dimethylnaphthalene Assign. Shift(ppm)
A 7.876 B 7.404 C 7.325 D 2.697
Hz ppm Int.3151.86 7.887 120 3143.55 7.866 133 2967.16 7.425 95 2960.33 7.408 147 2958.86 7.404 99 2951.90 7.387 135 2930.30 7.333 146 2923.46 7.316 98 1078.00 2.698 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
CATION RADICAL, OXIDATION WITH SBCL5
