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2,3,6-TRIMETHYLNAPHTHALENE(829-26-5) MS
Product Name2,3,6-TRIMETHYLNAPHTHALENE
CAS829-26-5
Molecular FormulaC13H14
Molecular Weight170.25
InChIInChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3
InChIKey UNBZRJCHIWTUHB-UHFFFAOYSA-N
SmilesC1=C2C(C=C(C)C=C2)=CC(C)=C1C
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MassMS-NW-6143 2,3,6-trimethylnaphthalene C13H14 (Mass of molecular ion: 170)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
39.0 1.6 51.0 2.4 57.5 1.1 63.0 2.7 64.0 2.1 69.5 1.1 70.0 1.1 70.5 1.2 71.0 1.8 75.0 1.1 76.0 3.5 76.5 1.1 77.0 3.5 77.5 1.1 82.0 1.8 82.5 1.7 83.0 2.2 84.0 3.4 85.0 3.1 115.0 4.7 127.0 2.9 128.0 6.2 129.0 3.7 139.0 2.8 141.0 3.1 142.0 1.3 151.0 2.0 152.0 8.2 153.0 11.3 154.0 5.6 155.0 58.2 156.0 8.2 165.0 2.7 167.0 1.8 168.0 1.4 169.0 17.5 170.0 100.0 171.0 14.4 172.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H14 11.3 mg : 0.5 ml CDCl3 2,3,6-trimethylnaphthalene 
Assign. Shift(ppm)
A 7.615 B 7.532 C 7.491 D 7.482 E 7.208 F 2.471 G 2.40 J(A,E)=8.3HZ. J(E,D)=1.6HZ.
Hz ppm Int.3047.73 7.626 113 3039.43 7.606 125 3010.13 7.532 165 2993.77 7.491 175 2990.11 7.482 146 2885.38 7.220 90 2883.67 7.216 86 2876.95 7.199 81 2875.37 7.195 76 987.79 2.472 685 958.13 2.398 1000 949.58 2.377 26 948.85 2.375 22
in CDCl3
