溴代異辛烷(18908-66-2)核磁圖(¹HNMR)

產(chǎn)品名稱:溴代異辛烷

CAS:18908-66-2

分子式:C8H17Br

分子量: 193.12

InChI:InChI=1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

InChIKey: NZWIYPLSXWYKLH-UHFFFAOYSA-N

Smiles:CCC(CBr)CCCC

Mass

MS-NW-4845          
3-(bromomethyl)heptane
C8H17Br             (Mass of molecular ion:    192)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       9.3
      29.0      16.3
      39.0       6.4
      40.0       1.0
      41.0      30.5
      42.0       5.3
      43.0      34.1
      44.0       1.2
      53.0       2.2
      54.0       1.1
      55.0      35.9
      56.0      11.6
      57.0     100.0
      58.0       4.6
      67.0       1.0
      69.0       5.6
      70.0       8.1
      71.0      39.8
      72.0       2.3
      83.0      12.3
      84.0       1.8
      98.0       1.8
      99.0       2.8
     112.0       1.1
     113.0       9.7
     135.0       1.8
     137.0       1.7
     163.0       2.0
     165.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₇ Br	0.05 ml : 0.5 ml CDCl₃
3-(bromomethyl)heptane

    Assign.     Shift(ppm)

      A     *1      3.457
      B     *1      3.440
      C             1.530
      D             1.42
      E             1.37
      F             1.32
      G             1.27
      J             0.925
      K             0.889
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   1393.31   3.487     39
   1388.55   3.475     43
   1383.30   3.462    318
   1380.86   3.456    333
   1378.54   3.450    328
   1375.98   3.443    332
   1370.85   3.431     48
   1365.97   3.418     47
    619.87   1.552     43
    618.65   1.548     47
    613.77   1.536     72
    607.42   1.520     64
    602.29   1.508     35
    601.07   1.504     37
    582.03   1.457     90
    574.58   1.438    256
    567.14   1.420    279
    560.79   1.404    216
    554.81   1.389    103
    553.34   1.385    118
    551.03   1.379     73
    548.58   1.373    107
    546.14   1.367    115
    542.97   1.359     80
    540.16   1.352    131
    538.82   1.349     93
    537.48   1.345     80
    536.25   1.342     93
    534.42   1.338    103
    530.64   1.328    126
    526.61   1.318    141
    525.27   1.315    161
    523.44   1.310    148
    521.12   1.304    149
    518.43   1.298    172
    517.33   1.295    186
    514.53   1.288    117
    512.94   1.284    117
    510.38   1.278    125
    509.16   1.275     97
    503.78   1.261     70
    503.05   1.259     74
    501.95   1.256     81
    498.54   1.248     48
    497.68   1.246     57
    495.85   1.241     46
    492.19   1.232     46
    489.62   1.226     32
    369.38   0.925    242
    367.31   0.920    139
    366.33   0.917    128
    362.55   0.908    921
    355.22   0.889   1000
    349.73   0.876     79
    347.78   0.871    429

in CDCl3