1-PYRENEBUTYRIC ACID(3443-45-6) ¹³C NMR

Molecular FormulaC20H16O2

Molecular Weight288.34

InChIInChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

InChIKey QXYRRCOJHNZVDJ-UHFFFAOYSA-N

SmilesC1(CCCC(O)=O)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1

Request For Quotation

Mass

MS-NW-9506          
1-pyrenebutyric acid
C20H16O2            (Mass of molecular ion:    288)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       3.9
      28.0       1.3
      93.5       1.2
      94.5       5.3
      95.0       1.0
     101.0       1.1
     106.5       2.5
     107.0       1.0
     107.5       3.3
     108.0       1.2
     112.0       1.1
     113.0       3.0
     113.5       1.1
     118.5       1.8
     119.0       1.7
     119.5       3.3
     120.0       2.9
     121.0       1.3
     144.0       1.5
     187.0       1.2
     189.0       4.8
     200.0       1.4
     202.0       2.0
     211.0       1.1
     213.0       7.6
     214.0       4.4
     215.0     100.0
     216.0      21.2
     217.0       2.3
     221.0       1.2
     226.0       5.9
     227.0       7.2
     228.0       7.1
     229.0       1.7
     237.0       1.5
     238.0       1.0
     239.0       6.1
     240.0       2.7
     241.0       6.3
     242.0      10.0
     243.0       2.8
     270.0       1.4
     288.0      52.3
     289.0      11.5
     290.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₀ H₁₆ O₂	0.023 g : 0.5 ml DMSO-d₆
1-pyrenebutyric acid

    Assign.     Shift(ppm)

      A            12.2
      B             8.414
      C     *1      8.29
      D     *1      8.28
      E             8.233
      F             8.229
      G             8.146
      J             8.138
      K             8.073
      L             7.947
      M             3.359
      N             2.420
      P             2.031
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   3368.16   8.428    314
   3361.82   8.412     32
   3358.89   8.405    404
   3323.73   8.317     30
   3317.63   8.302    255
   3313.23   8.291    274
   3312.26   8.288    276
   3311.04   8.285    248
   3310.06   8.283    311
   3305.66   8.272    355
   3304.44   8.269    239
   3301.27   8.261     40
   3300.54   8.259     41
   3298.34   8.254     52
   3297.12   8.251     57
   3294.68   8.244    393
   3292.97   8.240    450
   3289.55   8.232     54
   3286.87   8.225    426
   3283.69   8.217    345
   3265.63   8.172     38
   3263.92   8.167    105
   3262.21   8.163     30
   3261.72   8.162     32
   3260.99   8.160     34
   3258.06   8.153     56
   3254.88   8.145    992
   3253.42   8.141   1000
   3249.76   8.132     32
   3244.38   8.119    104
   3233.89   8.092    352
   3229.74   8.082     34
   3228.52   8.079     33
   3226.07   8.073    546
   3218.51   8.054    290
   3183.11   7.965     31
   3179.93   7.957    416
   3176.27   7.948     31
   3174.80   7.944     35
   3174.32   7.943     37
   3172.12   7.938    376
   1367.19   3.421     69
   1356.45   3.395     47
   1355.47   3.392     51
   1354.74   3.390     51
   1354.25   3.389     54
   1353.76   3.388     58
   1350.34   3.379    213
   1347.17   3.371     74
   1346.68   3.370     78
   1342.77   3.360    245
   1341.06   3.356    197
   1338.38   3.349     72
   1337.65   3.348     70
   1334.72   3.340    208
    974.61   2.439    223
    970.70   2.429     67
    967.29   2.421    517
    960.21   2.403    268
    826.66   2.069     64
    825.20   2.065     40
    824.22   2.063     32
    823.49   2.061     35
    819.34   2.051    163
    817.14   2.045    100
    815.67   2.041     68
    811.77   2.032    196
    806.15   2.018     85
    803.96   2.012    154
    798.34   1.998     30
    796.63   1.994     53

in DMSO-d6