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Back ChemicalBook Home>CAS DataBase List>50-32-8More Spectrum> Benzo[a]pyrene(50-32-8) 1H NMR

Benzo[a]pyrene(50-32-8) 1H NMR

Product NameBenzo[a]pyrene

CAS50-32-8

Molecular FormulaC20H12

Molecular Weight252.31

InChIInChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChIKey FMMWHPNWAFZXNH-UHFFFAOYSA-N

SmilesC12=CC=CC=C1C=C1C3=C4C(=CC=C23)C=CC=C4C=C1


  • Mass

    MS-NW-0118          
    benzo(a)pyrene
    C20H12              (Mass of molecular ion:    252)
    

       Source Temperature: 180 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          18.0       1.0
          28.0       1.3
         112.0       3.0
         112.5       1.2
         113.0       5.0
         113.5       1.0
         124.0       3.1
         124.5       1.9
         125.0       7.8
         125.5       2.2
         126.0      12.4
         126.5       2.7
         224.0       2.6
         225.0       2.0
         226.0       1.9
         248.0       3.7
         249.0       2.8
         250.0      17.3
         251.0       6.7
         252.0     100.0
         253.0      21.6
         254.0       2.5
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C20 H12 18.1 mg : 0.5 ml CDCl3
    benzo(a)pyrene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.97 B 8.956 C 8.423 D 8.241 E 8.23 F 8.173 G 8.029 J 7.93 K 7.92 L 7.855 M 7.776 N 7.736 J(B,D)=9.1HZ. J(L,K)=9.0HZ. J(F,J)=7.8HZ. J(G,J)=7.6HZ.

         Hz     ppm     Int.
    

       3587.89   8.978    261
       3587.40   8.977    262
       3583.98   8.968    474
       3580.32   8.959    232
       3579.71   8.958    281
       3578.98   8.956    282
       3574.83   8.945    498
       3366.33   8.424    691
       3298.10   8.253    562
       3291.63   8.237    304
       3290.89   8.235    303
       3289.18   8.231    636
       3285.77   8.222     75
       3283.69   8.217    336
       3282.10   8.213    310
       3271.12   8.185    300
       3270.39   8.184    303
       3263.43   8.166    347
       3262.57   8.164    346
       3213.75   8.042    264
       3212.77   8.039    266
       3206.18   8.023    397
       3176.88   7.950    588
       3170.29   7.933    442
       3169.31   7.931    746
       3165.53   7.921     61
       3161.62   7.911   1000
       3158.20   7.903     67
       3142.46   7.864    733
       3133.42   7.841    397
       3117.31   7.801    139
       3115.84   7.797    160
       3110.60   7.784    304
       3109.13   7.780    359
       3107.42   7.776    166
       3102.42   7.763    340
       3100.71   7.759    296
       3098.27   7.753    334
       3096.80   7.749    379
       3091.43   7.736    193
       3090.21   7.733    372
       3088.99   7.730    328
       3083.50   7.716    177
       3082.15   7.713    150
    

KBr disc





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