579-44-2

安息香(579-44-2)紅外圖譜(IR2)

產(chǎn)品名稱:安息香

CAS:579-44-2

分子式:C14H12O2

分子量: 212.24

InChI:InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N

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

Mass

MS-NW-0177          
benzoin
C14H12O2            (Mass of molecular ion:    212)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      27.0       3.7
      28.0       1.9
      29.0       3.0
      38.0       1.1
      39.0       5.1
      50.0       8.9
      51.0      30.4
      52.0       4.5
      53.0       2.7
      62.0       1.2
      63.0       2.9
      74.0       2.3
      75.0       1.9
      76.0       2.9
      77.0      75.8
      78.0      11.9
      79.0      48.1
      80.0       3.2
      89.0       1.8
      90.0       1.0
     105.0     100.0
     106.0      11.1
     107.0      63.6
     108.0       4.9
     165.0       1.5
     212.0       3.2

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₂ O₂	0.040 g : 0.5 ml DMSO-d₆
benzoin

    Assign.     Shift(ppm)

      A             8.024
      B             7.560
      C             7.46
      D             7.45
      E             7.319
      F             7.242
      G             6.12
      J             6.090

     Hz     ppm     Int.

   3213.62   8.042     90
   3211.79   8.037    466
   3210.57   8.034    529
   3205.57   8.021    176
   3203.61   8.017    592
   3202.15   8.013    488
   3031.62   7.586     74
   3030.27   7.583    131
   3029.05   7.580     79
   3024.90   7.569    103
   3022.95   7.564    325
   3021.00   7.560    110
   3016.85   7.549    155
   3015.50   7.546    247
   3014.28   7.543    131
   2988.28   7.478    432
   2987.92   7.477    435
   2986.57   7.473    213
   2980.47   7.458   1000
   2972.78   7.439    760
   2933.23   7.340    325
   2931.40   7.335    130
   2925.90   7.322    660
   2924.56   7.318    319
   2919.68   7.306    188
   2918.33   7.303    371
   2901.12   7.260    150
   2899.78   7.256    262
   2898.44   7.253    152
   2894.65   7.243    110
   2892.58   7.238    313
   2890.26   7.232     86
   2886.47   7.223     72
   2885.13   7.220    110
   2883.91   7.217     60
   2451.17   6.134    260
   2445.31   6.119    557
   2435.79   6.095    897
   2429.93   6.081    427

¹H NMR	89.56 MHz
C₁₄ H₁₂ O₂	0.048 g : 0.5 ml DMSO-d₆
benzoin

    Assign.     Shift(ppm)

      A             8.01
      B          7.70 to 7.06
      C             6.098
      D             6.03

     Hz     ppm     Int.

    722.50   8.068    382
    720.94   8.050    416
    719.25   8.031    196
    718.31   8.021    157
    717.06   8.007    150
    715.44   7.989    371
    715.00   7.984    349
    714.06   7.973    179
    712.75   7.959    518
    711.44   7.944    111
    679.19   7.584    137
    678.00   7.571    169
    675.19   7.539    196
    674.50   7.532    326
    672.63   7.511   1000
    671.88   7.503    443
    670.75   7.490    446
    670.19   7.484    340
    669.25   7.473    325
    667.06   7.449    407
    666.19   7.439    411
    665.44   7.431    547
    664.94   7.425    565
    664.25   7.417    609
    662.44   7.397    686
    660.69   7.378    358
    659.94   7.369    299
    658.63   7.355    288
    656.50   7.331    641
    655.56   7.320    636
    653.19   7.294    430
    651.19   7.271    368
    650.19   7.260    568
    648.31   7.239    509
    645.75   7.211    188
    644.31   7.195    108
    545.81   6.095    413

KBr disc