10303-64-7

DL-Α-羥基異己酸(10303-64-7)核磁圖(¹HNMR)

產(chǎn)品名稱:DL-Α-羥基異己酸

CAS:10303-64-7

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)

InChIKey: LVRFTAZAXQPQHI-UHFFFAOYSA-N

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

Mass

MS-NW-4655          
DL-2-hydroxy-4-methylvaleric acid
C6H12O3             (Mass of molecular ion:    132)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.9
      17.0       1.0
      18.0       4.8
      19.0       5.5
      26.0       1.4
      27.0      22.4
      28.0       5.5
      29.0      23.0
      30.0       1.2
      31.0       4.5
      38.0       1.5
      39.0      15.3
      40.0       2.5
      41.0      55.6
      42.0       8.3
      43.0      96.7
      44.0      12.4
      45.0      48.0
      46.0       1.2
      47.0       1.0
      51.0       1.1
      53.0       4.2
      55.0       7.3
      56.0       1.3
      57.0      26.0
      58.0       5.2
      59.0       2.8
      60.0       1.2
      67.0       1.8
      68.0       1.1
      69.0     100.0
      70.0       6.2
      71.0      10.9
      72.0       6.3
      73.0       3.5
      75.0       4.3
      76.0      27.4
      77.0       1.1
      81.0       1.6
      85.0       2.5
      87.0      55.0
      88.0       3.6
      89.0       1.4
      99.0       6.3
     101.0       1.2
     113.0       1.5
     129.0       4.3
     144.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₃	0.044 g : 0.5 ml CDCl₃
DL-2-hydroxy-4-methylvaleric acid

    Assign.     Shift(ppm)

      A             7.3
      B             4.296
      C             1.85
      D             1.63
      E             0.964

     Hz     ppm     Int.

    652.06   7.281     51
    391.63   4.373     83
    385.25   4.302     91
    384.19   4.290     97
    378.25   4.224     82
    178.13   1.989     27
    171.56   1.916     38
    171.00   1.910     37
    165.38   1.847     33
    165.06   1.844     38
    164.06   1.832     30
    158.56   1.771     34
    158.19   1.767     33
    151.75   1.695    166
    145.56   1.626    167
    138.69   1.549     74
    137.69   1.538     64
     89.31   0.998   1000
     83.13   0.929    903

in CDCl3