6521-29-5

对羟基苯甲酸正戊酯(6521-29-5)红外图谱(IR1)

产品名称:对羟基苯甲酸正戊酯

CAS:6521-29-5

分子式:C12H16O3

分子量: 208.25

InChI:InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3

InChIKey: ZNSSPLQZSUWFJT-UHFFFAOYSA-N

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

Mass

MS-NW-1929          
pentyl p-hydroxybenzoate
C12H16O3            (Mass of molecular ion:    208)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.8
      27.0       4.0
      28.0       1.4
      29.0       4.7
      38.0       1.2
      39.0       9.9
      41.0       6.9
      42.0       6.4
      43.0       4.9
      44.0       1.2
      53.0       1.4
      55.0       5.8
      63.0       2.4
      64.0       2.1
      65.0      14.6
      66.0       1.1
      69.0       1.4
      70.0       4.8
      92.0       2.2
      93.0      13.3
      94.0       1.7
      95.0       1.8
     120.0       1.4
     121.0      94.1
     122.0       8.6
     138.0     100.0
     139.0      25.0
     140.0       2.2
     208.0       5.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₃	0.046 g : 0.5 ml CDCl₃
pentyl p-hydroxybenzoate

    Assign.     Shift(ppm)

      A             7.95
      B             7.26
      C             6.91
      D             4.295
      E             1.76
      F          1.61 to 1.15
      G             0.93

     Hz     ppm     Int.

    719.31   8.032     68
    716.63   8.002    718
    714.56   7.979    222
    709.88   7.927    218
    707.75   7.903    879
    705.13   7.874    112
    650.25   7.261    550
    625.69   6.987    102
    623.06   6.957   1000
    620.94   6.934    266
    616.25   6.881    220
    614.13   6.858    816
    611.50   6.828     94
    391.63   4.373    314
    385.25   4.302    818
    378.75   4.230    446
    164.38   1.836    121
    163.69   1.828    100
    162.81   1.818     93
    162.13   1.811     95
    161.50   1.804     94
    160.81   1.796     82
    157.69   1.761    206
    155.31   1.735    115
    153.56   1.715    105
    153.06   1.710    106
    151.56   1.693    162
    151.25   1.689    161
    148.88   1.663     93
    147.38   1.646     64
    147.25   1.645     64
    146.81   1.640     64
    146.06   1.631     64
    145.31   1.623     78
    144.50   1.614     71
    143.75   1.606     64
    143.19   1.599     66
    142.81   1.595     64
    139.50   1.558     79
    133.75   1.494    178
    129.44   1.446    292
    126.69   1.415    408
    125.44   1.401    283
    124.25   1.388    323
    123.19   1.376    354
    122.13   1.364    364
    119.56   1.335    270
    118.88   1.328    292
    117.44   1.312    142
    116.00   1.296    132
    113.75   1.271     78
    113.38   1.266     77
    113.06   1.263     77
    112.38   1.255     79
    112.06   1.252     82
     88.63   0.990    278
     87.00   0.972    192
     86.31   0.964    189
     82.19   0.918    762
     78.44   0.876    144
     77.75   0.869    153
     76.25   0.852    156
     74.94   0.837    114
     73.50   0.821     67
     72.56   0.811     63

in CDCl3