3739-30-8

2-羟基-2-甲基丁酸(3739-30-8)质谱(MS)

产品名称:2-羟基-2-甲基丁酸

CAS:3739-30-8

分子式:C5H10O3

分子量: 118.13

InChI:InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)

InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N

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

Mass

MS-NW-6536          
2-hydroxy-2-methylbutyric acid
C5H10O3             (Mass of molecular ion:    118)

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

      14.0       1.2
      15.0       7.8
      17.0       1.2
      18.0       4.7
      19.0       3.2
      26.0       3.0
      27.0      17.0
      28.0       4.2
      29.0      25.2
      31.0      11.6
      39.0       7.3
      41.0       7.9
      42.0       4.1
      43.0      71.1
      44.0       4.5
      45.0      16.4
      47.0       3.8
      50.0       1.2
      51.0       1.2
      53.0       2.8
      54.0       1.8
      55.0      56.0
      56.0       3.8
      57.0      13.7
      58.0       1.1
      61.0       3.2
      72.0       2.5
      73.0     100.0
      74.0       5.0
      75.0       1.6
      82.0       1.3
      85.0       1.3
      89.0       5.8
      90.0       1.7
     100.0       2.0

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₁₀ O₃	0.048 g : 0.5 ml CDCl₃
2-hydroxy-2-methylbutyric acid

    Assign.     Shift(ppm)

      A             7.4
      B     *1      1.852
      C     *1      1.734
      D             1.470
      E             0.936
     
     J(C,B)=-14.6HZ.
     J(C,E)=J(B,E)=7.5HZ.

     Hz     ppm     Int.

    752.45   1.883     55
    744.94   1.864     67
    738.53   1.848     93
    731.02   1.830     91
    723.51   1.811     29
    710.14   1.777     28
    702.63   1.759     94
    695.12   1.740    108
    688.52   1.723     67
    687.79   1.721     53
    681.20   1.705     59
    587.60   1.471   1000
    381.54   0.955    301
    374.21   0.937    614
    366.70   0.918    277

¹H NMR	89.56 MHz
C₅ H₁₀ O₃	0.048 g : 0.5 ml CDCl₃
2-hydroxy-2-methylbutyric acid

    Assign.     Shift(ppm)

      A             7.5
      B          2.04 to 1.55
      C             1.468
      D             0.94

     Hz     ppm     Int.

    673.17   7.517     30
    166.54   1.860     68
    162.70   1.817     77
    160.13   1.788     39
    158.85   1.774     80
    155.52   1.737     95
    151.50   1.692     40
    148.77   1.662     54
    131.76   1.472   1000
     91.17   1.018    182
     84.08   0.939    372
     76.39   0.853    122

in CDCl3