2-溴己酸乙酯(615-96-3)核磁圖(¹³CNMR)

產品名稱:2-溴己酸乙酯

CAS:615-96-3

分子式:C8H15BrO2

分子量: 223.11

InChI:InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

InChIKey: KOUAQOCYMAENKN-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C(Br)CCCC

Mass

MS-NW-9987          
ethyl 2-bromohexanoate
C8H15BrO2           (Mass of molecular ion:    222)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.1
      26.0       1.9
      27.0      26.4
      28.0       4.7
      29.0      70.6
      30.0       1.7
      31.0       1.2
      39.0      12.2
      40.0       2.5
      41.0      69.5
      42.0      15.2
      43.0      31.5
      44.0       1.3
      45.0       6.2
      53.0       2.8
      54.0       1.0
      55.0      26.9
      56.0       2.4
      57.0       9.0
      59.0       1.1
      60.0       1.1
      67.0       3.1
      68.0       2.0
      69.0     100.0
      70.0       8.8
      71.0       4.4
      73.0      26.1
      74.0       1.1
      80.0       1.1
      82.0       1.1
      85.0       1.6
      87.0       4.1
      88.0       1.2
      97.0       8.0
      98.0       1.1
      99.0       3.4
     101.0      10.6
     106.0       1.1
     107.0       4.3
     108.0       1.2
     109.0       4.0
     115.0      35.0
     116.0       2.8
     120.0       1.9
     121.0       1.4
     122.0       1.9
     138.0      18.3
     140.0      18.0
     143.0      35.6
     144.0       3.2
     149.0       2.4
     151.0       2.8
     166.0      51.8
     167.0       3.2
     168.0      50.3
     169.0       2.3
     177.0       3.3
     179.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₅ Br O₂	0.05 ml : 0.5 ml CDCl₃
ethyl 2-bromohexanoate

    Assign.     Shift(ppm)

      A             4.231
      B             4.202
      C     *1      2.073
      D     *1      1.984
      E     *2      1.45
      F     *2      1.36
      G             1.301
      J             0.919

     Hz     ppm     Int.

   1702.88   4.261    110
   1701.54   4.258    114
   1695.68   4.243    294
   1694.46   4.240    305
   1688.60   4.226    306
   1687.13   4.222    390
   1681.40   4.208    130
   1679.93   4.204    267
   1679.20   4.202    256
   1672.00   4.184    181
    834.59   2.089     50
    830.20   2.078     57
    827.51   2.071     52
    826.05   2.067     51
    823.12   2.060     60
    820.43   2.053     47
    800.90   2.005     53
    799.32   2.001     69
    794.31   1.988     58
    791.63   1.981     64
    786.50   1.968     53
    582.03   1.457     57
    577.39   1.445     50
    572.88   1.434     52
    572.51   1.433     53
    562.74   1.409     58
    558.35   1.398     49
    557.25   1.395     58
    555.66   1.391     83
    552.98   1.384     94
    549.93   1.377    108
    548.95   1.374    117
    546.02   1.367    166
    543.46   1.360    133
    541.99   1.357    154
    527.22   1.320    595
    520.02   1.302   1000
    512.94   1.284    570
    374.27   0.937    285
    372.44   0.932    125
    367.31   0.920    514
    362.67   0.908     95
    359.99   0.901    251

in CDCl3