丁基鄰苯二甲酰羥乙酸丁酯(85-70-1)核磁圖(¹³CNMR)

產(chǎn)品名稱:丁基鄰苯二甲酰羥乙酸丁酯

CAS:85-70-1

分子式:C18H24O6

分子量: 336.38

InChI:InChI=1S/C18H24O6/c1-4-6-11-22-16(19)12-23-17(20)14-9-7-8-10-15(14)18(21)24-13(3)5-2/h7-10,13H,4-6,11-12H2,1-3H3

InChIKey: CLAVKEFPQTUWPD-UHFFFAOYSA-N

Smiles:C1(C(OCC(OCCCC)=O)=O)=CC=CC=C1C(OC(CC)C)=O

Mass

MS-NW-0389          
butoxycarbonylmethyl butyl phthalate
C18H24O6            (Mass of molecular ion:    336)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      27.0       1.7
      29.0       9.0
      39.0       1.6
      41.0       9.1
      42.0       1.8
      50.0       1.6
      55.0       2.3
      56.0       8.3
      57.0      13.9
      65.0       2.3
      76.0       5.5
      77.0      15.9
      93.0       2.3
     104.0       8.7
     105.0       5.0
     121.0       2.4
     122.0       1.2
     132.0       3.7
     133.0      19.4
     134.0       1.3
     149.0     100.0
     150.0       9.5
     151.0       1.0
     160.0       1.6
     205.0       4.7
     207.0       7.1
     223.0       1.5
     263.0      42.3
     264.0       6.7
     265.0       1.0
     281.0       4.1
     336.0       2.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₈ H₂₄ O₆	0.04 ml : 0.5 ml CDCl₃
butoxycarbonylmethyl butyl phthalate

    Assign.     Shift(ppm)

      A             7.80
      B     *1      7.59
      C     *1      7.54
      D             4.828
      E             4.306
      F             4.205
      G          1.75 to 1.27
      J          0.96 to 0.91

     Hz     ppm     Int.

    705.00   7.872     73
    704.44   7.866     78
    701.31   7.831    157
    700.38   7.821     85
    699.63   7.812     79
    698.50   7.800    114
    697.38   7.787    111
    696.00   7.772    166
    695.44   7.766    226
    694.50   7.755    122
    691.75   7.724    223
    691.13   7.717    119
    687.63   7.678     53
    683.75   7.635    106
    680.00   7.593    358
    676.44   7.553    272
    674.13   7.528    229
    670.81   7.491    185
    432.50   4.830   1000
    392.19   4.380    167
    385.69   4.307    430
    383.00   4.277    158
    381.13   4.256     52
    379.25   4.235    237
    376.56   4.205    363
    370.13   4.133    195
    162.44   1.814     44
    160.94   1.798     62
    160.44   1.792     63
    157.06   1.754     61
    153.94   1.719    137
    152.94   1.708    113
    151.81   1.696     91
    147.75   1.650    187
    146.38   1.635    166
    141.19   1.577    177
    138.38   1.546    128
    135.63   1.515    100
    133.69   1.493    134
    132.25   1.477    110
    130.25   1.455    121
    127.81   1.428    118
    126.19   1.409    153
    123.50   1.379    118
    122.19   1.365    110
    119.63   1.336    102
    116.94   1.306    105
    115.94   1.295     69
    113.06   1.263     79
    111.75   1.248     45
    110.44   1.234     41
    106.31   1.188     39
     91.94   1.027    243
     91.31   1.020    238
     90.69   1.013    229
     89.75   1.003    252
     85.44   0.954    467
     83.13   0.929    509
     79.94   0.893     97
     79.25   0.885     94
     77.94   0.871    130
     76.69   0.857    103
     75.75   0.846    111
     73.88   0.825     43

in CDCl3