DI-N-PENTYL PHTHALATE-D4(131-18-0) ¹³C NMR

Product NameDI-N-PENTYL PHTHALATE-D4

CAS 131-18-0

Molecular FormulaC18H26O4

Molecular Weight306.4

InChIInChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

InChIKey IPKKHRVROFYTEK-UHFFFAOYSA-N

SmilesC1(C(OCCCCC)=O)=CC=CC=C1C(OCCCCC)=O

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Mass

MS-NW-5349          
dipentyl phthalate
C18H26O4            (Mass of molecular ion:    306)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       3.9
      28.0       1.2
      29.0       7.1
      39.0       2.4
      41.0       8.8
      42.0       5.8
      43.0      18.9
      50.0       1.6
      55.0       5.2
      65.0       2.9
      69.0       1.2
      70.0       3.7
      71.0       4.2
      76.0       4.3
      77.0       1.3
      93.0       2.3
     104.0       4.0
     105.0       2.3
     121.0       1.9
     122.0       1.7
     123.0       1.2
     149.0     100.0
     150.0       9.6
     151.0       1.1
     167.0       1.0
     219.0       2.9
     237.0       6.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₈ H₂₆ O₄	0.04 ml : 0.5 ml CDCl₃
dipentyl phthalate

    Assign.     Shift(ppm)

      A             7.70
      B             7.53
      C             4.292
      D             1.74
      E             1.38
      F             0.93

     Hz     ppm     Int.

    696.25   7.775    198
    692.88   7.737    244
    691.00   7.716    175
    689.81   7.703    276
    687.25   7.674    448
    686.81   7.669    410
    683.25   7.629    139
    680.81   7.602    145
    677.25   7.562    440
    676.81   7.558    379
    674.25   7.529    219
    673.06   7.516    174
    671.50   7.498    226
    668.00   7.459    204
    391.50   4.372    399
    384.94   4.299   1000
    378.31   4.225    558
    162.56   1.816    138
    160.06   1.788     95
    157.75   1.762    105
    155.56   1.737    224
    153.50   1.714    131
    153.06   1.710    130
    151.13   1.688    115
    149.56   1.670    177
    144.50   1.614     68
    143.13   1.599     93
    142.06   1.587     72
    141.06   1.576     75
    137.69   1.538     78
    132.69   1.482    175
    131.44   1.468    136
    129.50   1.446    284
    128.50   1.435    326
    125.56   1.402    394
    124.69   1.393    322
    121.38   1.356    400
    119.13   1.331    273
    117.75   1.315    283
    116.06   1.296    141
    114.75   1.282    159
    112.63   1.258     86
    112.19   1.253     84
     88.69   0.991    298
     86.19   0.963    189
     85.50   0.955    195
     84.69   0.946    210
     82.19   0.918    822
     79.31   0.886    147
     78.63   0.878    133
     77.38   0.865    156
     76.13   0.851    173
     74.88   0.837    121

in CDCl3