13748-90-8

L-alpha-羟基异己酸(13748-90-8)核磁图(¹HNMR)

产品名称:L-alpha-羟基异己酸

CAS:13748-90-8

分子式:C6H12O3

分子量: 132.16

InChI:InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N

Smiles:C(O)(=O)[C@@H](O)CC(C)C

Mass

MS-NW-1959          
L-2-hydroxy-4-methylvaleric acid
C6H12O3             (Mass of molecular ion:    132)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       3.6
      17.0       2.6
      18.0      13.2
      19.0       6.8
      26.0       1.6
      27.0      25.6
      28.0       5.0
      29.0      27.5
      30.0       1.2
      31.0       4.9
      38.0       1.5
      39.0      15.4
      40.0       2.3
      41.0      58.9
      42.0       8.6
      43.0     100.0
      44.0      17.0
      45.0      50.3
      46.0       1.1
      50.0       1.0
      51.0       1.1
      53.0       3.8
      55.0       6.5
      56.0       1.3
      57.0      30.9
      58.0       6.3
      59.0       2.5
      60.0       1.4
      67.0       1.4
      69.0      99.0
      70.0       6.2
      71.0      10.7
      72.0       5.5
      73.0       3.1
      75.0       2.0
      76.0      25.7
      81.0       1.3
      85.0       4.5
      86.0       1.1
      87.0      60.0
      88.0       3.5
      89.0       1.2
      99.0       5.9
     113.0       1.3
     129.0       1.5
     139.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₃	0.041 g : 0.5 ml CDCl₃
L-2-hydroxy-4-methylvaleric acid

    Assign.     Shift(ppm)

      A             7.10
      B             4.295
      C             1.85
      D             1.64
      E             0.970

     Hz     ppm     Int.

    391.56   4.373     80
    384.88   4.298     93
    384.25   4.291     84
    378.31   4.225     78
    165.81   1.852     47
    152.06   1.698    165
    146.19   1.633    172
    145.31   1.623    148
    139.38   1.557     79
    138.31   1.545     71
     89.81   1.003   1000
     83.69   0.935    899

in CDCl3