3970-62-5

2,4-二甲基-3-戊醇(3970-62-5)Raman光譜

產(chǎn)品名稱:2,4-二甲基-3-戊醇

CAS:3970-62-5

分子式:C7H16O

分子量: 116.2

InChI:InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3

InChIKey: HMSVXZJWPVIVIV-UHFFFAOYSA-N

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

Mass

MS-IW-3507          
2,2-dimethyl-3-pentanol
C7H16O              (Mass of molecular ion:    116)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.0
      27.0      10.1
      28.0       3.0
      29.0      22.3
      30.0       1.0
      31.0      26.1
      39.0      10.5
      40.0       1.7
      41.0      57.8
      42.0       3.3
      43.0      15.0
      45.0      34.7
      53.0       2.2
      55.0       9.9
      56.0      31.4
      57.0      87.3
      58.0      49.3
      59.0     100.0
      60.0       5.2
      67.0       1.1
      69.0      24.2
      70.0       2.4
      71.0       2.6
      83.0       4.0
      87.0      51.5
      88.0       2.9
     101.0       6.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₆ O	0.05 ml : 0.5 ml CDCl₃
2,2-dimethyl-3-pentanol

    Assign.     Shift(ppm)

      A             3.082
      B             1.91
      C             1.59
      D             1.23
      E             1.004
      F             0.892
     
     J(C,D)=-13.9HZ
     J(C,E)=7.6HZ
     J(C,A)=2.0HZ
     J(A,D)=10.5HZ

     Hz     ppm     Int.

   1238.28   3.099     81
   1236.33   3.094     84
   1227.78   3.073     84
   1225.83   3.068     85
    646.24   1.618     33
    644.29   1.613     34
    638.67   1.599     40
    636.72   1.594     40
    632.32   1.583     42
    630.37   1.578     45
    624.76   1.564     42
    622.80   1.559     42
    509.52   1.275     35
    502.32   1.257     43
    498.90   1.249     35
    495.48   1.240     41
    491.70   1.231     42
    488.40   1.223     34
    484.99   1.214     39
    477.78   1.196     31
    408.20   1.022    235
    400.88   1.004    379
    393.43   0.985    183
    356.69   0.893   1000

in CDCl3