94-26-8

尼泊金丁酯(94-26-8)Raman光譜

產(chǎn)品名稱:尼泊金丁酯

CAS:94-26-8

分子式:C11H14O3

分子量: 194.23

InChI:InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)C1=CC=C(O)C=C1

Mass

MS-NW-0368          
butyl p-hydroxybenzoate
C11H14O3            (Mass of molecular ion:    194)

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

      27.0       2.7
      29.0       4.4
      38.0       1.1
      39.0       8.7
      41.0       4.5
      53.0       1.3
      55.0       1.7
      56.0       3.9
      63.0       2.6
      64.0       2.1
      65.0      14.3
      92.0       2.2
      93.0      13.1
      94.0       1.4
      95.0       1.2
     120.0       1.5
     121.0      99.1
     122.0       9.2
     138.0     100.0
     139.0      17.4
     140.0       1.6
     151.0       1.4
     194.0      15.3
     195.0       1.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₁₄ O₃	0.044 g : 0.5 ml CDCl₃
butyl p-hydroxybenzoate

    Assign.     Shift(ppm)

      A             7.945
      B             7.38
      C             6.912
      D             4.309
      E             1.72
      F             1.46
      G             0.98

     Hz     ppm     Int.

    719.19   8.031     68
    716.44   8.000    707
    714.38   7.977    208
    709.69   7.925    212
    707.56   7.901    859
    704.88   7.871     98
    660.69   7.378    698
    625.88   6.989    103
    623.19   6.959   1000
    621.06   6.935    250
    616.38   6.883    213
    614.25   6.859    822
    611.56   6.829     85
    392.63   4.384    297
    386.25   4.313    789
    379.88   4.242    401
    169.63   1.895     38
    165.25   1.846     63
    163.19   1.823    109
    160.94   1.798     69
    158.94   1.775     62
    156.63   1.749    209
    154.50   1.726    131
    150.25   1.678    194
    149.50   1.670    196
    147.88   1.652    138
    146.19   1.633     87
    143.94   1.608    121
    142.56   1.592    120
    141.44   1.580    145
    140.81   1.573    147
    138.88   1.551     45
    136.63   1.526    113
    135.13   1.509    164
    133.38   1.490    168
    132.00   1.474     59
    130.81   1.461     70
    129.38   1.445    143
    126.63   1.414    155
    125.19   1.398     81
    124.25   1.388     52
    123.75   1.382     49
    122.94   1.373     61
    120.00   1.340    137
    118.94   1.329     77
    113.44   1.267     57
     93.00   1.039    433
     89.13   0.996     50
     86.50   0.966    902
     85.19   0.952    303
     80.19   0.896    134
     78.94   0.882    182
     77.25   0.863     87

in CDCl3