94-46-2

苯甲酸異戊酯(94-46-2)Raman光譜

產(chǎn)品名稱(chēng):苯甲酸異戊酯

CAS:94-46-2

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N

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

Mass

MS-NW-8458          
isopentyl benzoate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      27.0       7.3
      28.0       2.1
      29.0       6.6
      39.0       5.7
      41.0      11.4
      42.0      12.4
      43.0      11.2
      45.0       1.0
      50.0       4.8
      51.0      18.2
      52.0       1.4
      53.0       1.3
      55.0      30.1
      56.0       1.9
      69.0       3.1
      70.0     100.0
      71.0       6.4
      74.0       1.1
      75.0       1.1
      76.0       2.8
      77.0      50.3
      78.0       4.3
      79.0       6.4
     105.0      94.8
     106.0       7.7
     122.0       6.5
     123.0      24.0
     124.0       1.9

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
isopentyl benzoate

    Assign.     Shift(ppm)

      A             8.04
      B          7.51 to 7.40
      C             4.354
      D             1.83
      E             1.69
      F             0.976

     Hz     ppm     Int.

    725.06   8.096    226
    723.44   8.078    234
    721.88   8.061    116
    720.94   8.050     92
    719.56   8.035     83
    718.81   8.027     54
    718.00   8.017    195
    717.50   8.012    186
    716.63   8.002    102
    715.31   7.987    300
    714.06   7.973     66
    677.19   7.562     74
    676.06   7.549    105
    672.38   7.508    168
    670.50   7.487    504
    669.50   7.476    199
    668.44   7.464    206
    666.69   7.445    102
    664.63   7.422    113
    663.63   7.410    162
    663.06   7.404    217
    662.56   7.398    207
    661.13   7.382     43
    658.88   7.357     42
    657.38   7.341     80
    654.19   7.305     50
    396.56   4.428    246
    390.00   4.355    395
    383.38   4.281    233
    162.50   1.815     39
    157.44   1.758    100
    156.19   1.744     82
    155.31   1.735     98
    154.25   1.723     67
    151.50   1.692    220
    148.75   1.661     96
    147.25   1.645     47
    145.81   1.629     78
    144.81   1.617    144
    139.06   1.553     56
    137.56   1.536     36
     90.19   1.008   1000
     84.31   0.942    879

¹H NMR	399.65 MHz
C₁₂ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
isopentyl benzoate

    Assign.     Shift(ppm)

      A             8.046
      B             7.521
      C             7.418
      D             4.349
      E             1.790
      F             1.657
      G             0.969

     Hz     ppm     Int.

   3221.68   8.062     43
   3219.85   8.057    190
   3219.36   8.056    164
   3218.51   8.054    225
   3213.50   8.041     75
   3211.67   8.037    244
   3210.08   8.033    227
   3016.11   7.547     33
   3014.77   7.544     59
   3013.31   7.540     36
   3009.40   7.531     45
   3007.32   7.525    133
   3005.37   7.521     50
   3001.22   7.510     64
   2999.88   7.507    111
   2998.54   7.503     60
   2972.66   7.439     48
   2970.95   7.434    173
   2969.48   7.431     84
   2964.48   7.418    144
   2963.26   7.415    244
   2957.40   7.400     52
   2955.81   7.396    116
   2955.20   7.395     85
   1744.87   4.366    234
   1738.16   4.350    434
   1731.32   4.333    236
    729.74   1.826     31
    723.02   1.810     60
    716.19   1.793     74
    709.35   1.775     68
    702.76   1.759     42
    671.88   1.682    124
    665.04   1.665    308
    658.33   1.648    274
    651.49   1.631     87
    397.71   0.996     33
    397.22   0.994     35
    396.73   0.993     37
    390.75   0.978   1000
    383.91   0.961    967

in CDCl3