4730-22-7

6-甲基-2-庚醇(4730-22-7)质谱(MS)

产品名称:6-甲基-2-庚醇

CAS:4730-22-7

分子式:C8H18O

分子量: 130.23

InChI:InChI=1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3

InChIKey: FCOUHTHQYOMLJT-UHFFFAOYSA-N

Smiles:CC(O)CCCC(C)C

Mass

MS-NW-9934          
6-methyl-2-heptanol
C8H18O              (Mass of molecular ion:    130)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       5.5
      28.0       1.0
      29.0       5.3
      31.0       1.4
      39.0       4.3
      41.0      14.9
      42.0       8.8
      43.0      23.8
      44.0       7.5
      45.0     100.0
      46.0       2.6
      53.0       1.0
      55.0      30.5
      56.0      15.9
      57.0      11.7
      58.0       1.7
      59.0       1.2
      69.0      17.5
      70.0      10.5
      71.0       6.4
      83.0       1.3
      84.0       9.5
      85.0       6.4
      86.0       1.4
      87.0       1.0
      97.0      13.8
      98.0       1.1
     112.0       2.6
     115.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₈ O	0.05 ml : 0.5 ml CDCl₃
6-methyl-2-heptanol

    Assign.     Shift(ppm)

      A             3.780
      B             2.16
      C             1.538
      D     *1      1.43
      E          1.43 to 1.32
      F     *1      1.32
      G             1.18
      J             1.178
      K             0.876
     
     ASSIGNED BY H-H COSY AND C-H COSY.

     Hz     ppm     Int.

   1514.04   3.789     41
   1508.42   3.775     45
    862.92   2.160    151
    629.27   1.575     41
    622.56   1.558     79
    615.97   1.542    102
    609.25   1.525     87
    602.66   1.508     51
    595.95   1.492     31
    588.26   1.472     52
    585.33   1.465     37
    581.79   1.456     38
    578.25   1.447     66
    576.90   1.444     34
    575.44   1.440     31
    572.39   1.433     53
    571.78   1.431     52
    570.43   1.428     54
    568.73   1.424     70
    567.87   1.421     64
    566.04   1.417     46
    564.09   1.412     61
    562.13   1.407     81
    560.42   1.403     74
    558.47   1.398    105
    557.13   1.395     53
    555.54   1.391     57
    554.44   1.388     59
    553.10   1.384     75
    552.00   1.382     51
    550.66   1.378     69
    549.68   1.376     55
    548.58   1.373     43
    547.12   1.369     55
    545.29   1.365     47
    544.68   1.363     45
    539.31   1.350     30
    535.03   1.339     34
    529.91   1.326     34
    528.32   1.322     39
    525.51   1.315     34
    519.53   1.300     39
    518.43   1.298     40
    515.01   1.289     34
    512.70   1.283     38
    509.28   1.275     31
    484.74   1.213     61
    481.93   1.206     88
    479.49   1.200     93
    477.78   1.196    116
    474.00   1.187    713
    470.70   1.178    109
    467.77   1.171    737
    463.62   1.161     54
    461.67   1.156     35
    458.98   1.149     37
    353.39   0.885    972
    346.80   0.868   1000

in CDCl3