1-METHYLPYRENE(2381-21-7) MS
Product Name1-METHYLPYRENE
CAS2381-21-7
Molecular FormulaC17H12
Molecular Weight216.28
InChIInChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChIKey KBSPJIWZDWBDGM-UHFFFAOYSA-N
SmilesC1(C)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1
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MassMS-IW-7574 1-methylpyrene C17H12 (Mass of molecular ion: 216)
Source Temperature: 130 °C Sample Temperature: 120 °C Direct, 75 eV
93.5 2.9 94.0 1.8 94.5 9.6 95.0 2.9 105.5 1.9 106.0 1.9 106.5 5.6 107.0 3.7 107.5 5.9 108.0 8.7 108.5 1.5 187.0 1.9 188.0 1.1 189.0 5.4 200.0 1.5 202.0 2.0 211.0 2.5 212.0 1.6 213.0 12.2 214.0 5.4 215.0 54.0 216.0 100.0 217.0 17.6 218.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H12 0.042 g : 0.5 ml CDCl3 1-methylpyrene 
Assign. Shift(ppm)
A 8.119 B *1 8.08 C *1 8.07 D 7.996 E 7.985 F *2 7.933 G *2 7.921 J 7.910 K 7.762 L 2.877 ASSIGNED BY C-H AND H-H COSY
Hz ppm Int.3250.37 8.134 212 3241.21 8.111 306 3233.03 8.090 149 3231.69 8.087 166 3230.59 8.084 116 3225.59 8.072 209 3223.88 8.067 229 3199.83 8.007 263 3195.43 7.996 175 3190.67 7.984 198 3187.74 7.977 209 3178.47 7.954 65 3169.31 7.931 564 3166.99 7.925 479 3161.38 7.911 275 3158.08 7.903 73 3153.81 7.892 153 3106.20 7.773 172 3105.59 7.771 172 3098.51 7.754 145 3097.78 7.752 148 1150.02 2.878 1000
in CDCl3
KBr disc
nujol mull
