3639-21-2

2-乙基-2-羟基丁酸(3639-21-2)质谱(MS)

产品名称:2-乙基-2-羟基丁酸

CAS:3639-21-2

分子式:C6H12O3

分子量: 132.16

InChI:InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N

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

Mass

MS-NW-6580          
2-ethyl-2-hydroxybutyric acid
C6H12O3             (Mass of molecular ion:    132)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       2.3
      17.0       2.7
      18.0      11.9
      19.0       1.4
      26.0       3.7
      27.0      23.3
      28.0      10.6
      29.0      61.9
      30.0       2.0
      31.0       9.4
      38.0       1.5
      39.0      11.0
      40.0       2.8
      41.0      32.7
      42.0       4.0
      43.0      13.4
      44.0       5.9
      45.0      81.6
      46.0       1.9
      47.0       2.9
      50.0       1.0
      51.0       1.4
      53.0       8.8
      54.0       1.1
      55.0       6.7
      56.0       4.2
      57.0      97.7
      58.0       4.2
      59.0       2.2
      67.0       5.0
      68.0       2.7
      69.0      24.8
      70.0       2.5
      71.0       2.1
      75.0       3.2
      81.0       4.2
      85.0       2.0
      86.0       6.5
      87.0     100.0
      88.0       6.0
      89.0       1.9
      96.0       4.2
      97.0       1.0
      99.0       6.9
     102.0       1.3
     103.0      10.1
     104.0       1.3
     114.0       8.8
     115.0       1.1

90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₁₂ O₃	0.040 g : 0.5 ml D₂O
2-ethyl-2-hydroxybutyric acid

    Assign.     Shift(ppm)

      A     *1      1.83
      B     *1      1.64
      C             0.879
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    169.36   1.892     69
    167.74   1.873     39
    165.09   1.844     63
    164.92   1.842     63
    161.33   1.802    187
    157.57   1.760    192
    153.55   1.715    218
    150.39   1.680    228
    146.29   1.634    111
    143.55   1.603    131
    136.04   1.519     30
     85.28   0.953    499
     78.10   0.873   1000
     74.17   0.829     33
     73.83   0.825     31
     70.41   0.787    307

in D2O