105-43-1

3-甲基戊酸(105-43-1)核磁图(¹HNMR)

产品名称:3-甲基戊酸

CAS:105-43-1

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N

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

Mass

MS-NW-5127          
3-methylvaleric acid
C6H12O2             (Mass of molecular ion:    116)

   Source Temperature: 220 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       1.1
      18.0       1.1
      26.0       1.1
      27.0      12.7
      28.0       2.1
      29.0      18.2
      31.0       1.8
      39.0       9.6
      40.0       1.6
      41.0      27.3
      42.0       4.5
      43.0      13.1
      45.0      12.2
      53.0       1.5
      55.0      11.8
      56.0      15.6
      57.0      23.8
      58.0       1.3
      59.0       4.9
      60.0     100.0
      61.0      13.9
      69.0       4.5
      70.0       1.3
      73.0       4.1
      83.0       2.2
      87.0      16.9
      88.0       1.2
     101.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
3-methylvaleric acid

    Assign.     Shift(ppm)

      A            11.91
      B     *1      2.359
      C     *1      2.150
      D             1.900
      E     *2      1.400
      F     *2      1.260
      G             0.969
      J             0.907
     
     J(B,C)=15.0HZ. J(B,D)=6.1HZ. J(C,D)=8.2HZ.

     Hz     ppm     Int.

    954.48   2.389    160
    948.44   2.374    166
    939.46   2.351    211
    933.42   2.336    223
    869.86   2.177    243
    861.80   2.157    264
    854.84   2.139    167
    846.78   2.119    204
    775.34   1.941     32
    768.75   1.924     62
    761.61   1.906     93
    755.20   1.890     92
    748.60   1.874     54
    748.05   1.872     54
    573.49   1.435     64
    567.82   1.421     90
    566.17   1.417     74
    561.77   1.406     54
    560.12   1.402    141
    558.84   1.399     47
    554.26   1.387     99
    552.61   1.383    115
    546.75   1.369     93
    545.10   1.364     45
    539.43   1.350     37
    523.31   1.310     33
    515.80   1.291    111
    508.29   1.272    166
    502.06   1.257     94
    500.96   1.254    124
    494.73   1.238    109
    493.63   1.236     54
    487.41   1.220     71
    403.88   1.011     41
    397.10   0.994     66
    390.69   0.978    989
    383.92   0.961    967
    377.87   0.946     42
    375.49   0.940     54
    369.81   0.926    549
    362.30   0.907   1000
    354.98   0.889    468

in CDCl3