4-N-HEXYLOXYPHTHALONITRILE(104949-82-8) ¹³C NMR

Product Name4-N-HEXYLOXYPHTHALONITRILE

CAS 104949-82-8

Molecular FormulaC14H16N2O

Molecular Weight228.29

InChIInChI=1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3

InChIKey BMXSATBWGFIAPA-UHFFFAOYSA-N

SmilesC1(C#N)=CC=C(OCCCCCC)C=C1C#N

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-0222          
4-(hexyloxy)phthalonitrile
C14H16N2O           (Mass of molecular ion:    228)

   Source Temperature: 260 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      18.0       3.9
      27.0       6.1
      28.0       1.6
      29.0       9.5
      39.0       3.7
      41.0      19.4
      42.0       5.3
      43.0     100.0
      44.0       3.8
      55.0       8.8
      56.0      11.8
      57.0      20.2
      64.0       1.2
      69.0       6.9
      76.0       1.1
      84.0      16.7
      85.0      22.2
      86.0       1.5
     100.0       2.7
     115.0       1.3
     116.0       1.7
     127.0       4.5
     128.0       2.1
     129.0       1.3
     144.0       5.7
     145.0       7.8
     157.0       1.6
     158.0       2.3
     228.0      10.3
     229.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₆ N₂ O	0.05 ml : 0.5 ml CDCl₃
4-(hexyloxy)phthalonitrile

    Assign.     Shift(ppm)

      A             7.735
      B             7.285
      C             7.231
      D             4.081
      E             1.834
      F             1.473
      G             1.36
      J             1.34
      K             0.908

     Hz     ppm     Int.

   3095.95   7.747    528
   3087.16   7.725    566
   2912.96   7.289    452
   2910.40   7.283    565
   2895.26   7.245    372
   2892.70   7.239    297
   2886.47   7.223    328
   2883.91   7.217    284
   1637.70   4.098    389
   1631.10   4.082    818
   1624.63   4.066    419
    747.44   1.871     85
    740.84   1.854    227
    737.67   1.846     70
    733.64   1.836    253
    732.06   1.832    200
    725.71   1.816    258
    719.24   1.800    108
    604.00   1.512     41
    602.78   1.509     36
    596.92   1.494    140
    594.12   1.487    109
    592.04   1.482    122
    589.72   1.476    171
    584.84   1.464    112
    583.98   1.462    114
    581.79   1.456    142
    574.58   1.438     65
    553.34   1.385     42
    547.61   1.371    163
    543.82   1.361    332
    540.28   1.352    504
    536.50   1.343    545
    532.96   1.334    351
    529.54   1.326    147
    524.78   1.314     38
    370.24   0.927    334
    366.58   0.918    204
    363.28   0.909   1000
    360.96   0.904    217
    360.35   0.902    221
    357.79   0.896    185
    356.08   0.891    293

in CDCl3