107-41-5

2-甲基-2,4-戊二醇(107-41-5)质谱(MS)

产品名称:2-甲基-2,4-戊二醇

CAS:107-41-5

分子式:C6H14O2

分子量: 118.17

InChI:InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

Smiles:CC(C)(O)CC(O)C

Mass

MS-NW-5523          
2-methyl-2,4-pentanediol
C6H14O2             (Mass of molecular ion:    118)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       1.0
      15.0       5.6
      17.0       1.5
      18.0       7.7
      19.0       1.4
      26.0       1.3
      27.0       8.5
      28.0       3.3
      29.0       6.9
      31.0      11.4
      38.0       1.3
      39.0      11.4
      40.0       3.4
      41.0      35.2
      42.0      14.2
      43.0      70.7
      44.0       6.7
      45.0      28.8
      50.0       1.0
      51.0       1.3
      53.0       2.2
      54.0       1.3
      55.0       5.9
      56.0      43.0
      57.0      15.3
      58.0       3.8
      59.0     100.0
      60.0       3.8
      61.0      10.0
      67.0       6.7
      82.0       3.0
      85.0      12.2
     103.0       5.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
2-methyl-2,4-pentanediol

    Assign.     Shift(ppm)

      A             4.28
      B             4.198
      C     *1      1.638
      D     *1      1.474
      E     *2      1.298
      F     *2      1.242
      G             1.181

     Hz     ppm     Int.

   1709.96   4.279     82
   1692.26   4.235     38
   1690.19   4.230     37
   1686.04   4.219     71
   1683.96   4.214     74
   1681.52   4.208     39
   1679.81   4.204     80
   1677.73   4.198     77
   1675.29   4.192     73
   1673.22   4.187     79
   1671.75   4.184     39
   1669.19   4.177     69
   1666.99   4.172     66
    668.21   1.672     72
    657.47   1.646     74
    653.81   1.636    106
    643.07   1.610    105
    596.44   1.493    195
    594.24   1.487    201
    581.91   1.457    143
    579.71   1.451    131
    519.17   1.300    882
    509.64   1.276     40
    506.71   1.268     33
    503.54   1.260     47
    496.58   1.243   1000
    490.23   1.227     44
    488.04   1.222     35
    484.25   1.212     38
    475.10   1.189    787
    468.87   1.174    794
    462.65   1.158     30

in CDCl3