627-91-8

己二酸单甲酯(627-91-8)核磁图(¹HNMR)

产品名称:己二酸单甲酯

CAS:627-91-8

分子式:C7H12O4

分子量: 160.17

InChI:InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCC(O)=O

Mass

MS-NW-6401          
methyl hydrogen adipate
C7H12O4             (Mass of molecular ion:    160)

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

      14.0       2.0
      15.0      41.0
      17.0       2.1
      18.0      10.9
      26.0       6.3
      27.0      36.9
      28.0      22.9
      29.0      33.8
      30.0       1.9
      31.0      16.1
      32.0       1.7
      33.0       1.7
      38.0       1.6
      39.0      21.3
      40.0       3.2
      41.0      47.6
      42.0      21.7
      43.0      82.8
      44.0       7.0
      45.0      19.6
      50.0       1.7
      51.0       2.3
      52.0       1.1
      53.0       6.5
      54.0      17.0
      55.0      96.5
      56.0      13.0
      57.0      11.8
      58.0       8.7
      59.0      91.6
      60.0      15.1
      61.0       1.1
      68.0       8.5
      69.0      19.9
      70.0       1.2
      71.0       3.5
      72.0       8.4
      73.0       8.4
      74.0     100.0
      75.0       4.1
      81.0       1.6
      82.0      12.9
      83.0      36.3
      84.0       4.3
      85.0       2.2
      86.0       2.0
      87.0      28.9
      88.0       3.1
      99.0       3.2
     100.0      48.7
     101.0      57.6
     102.0       3.6
     110.0       5.1
     111.0      30.8
     112.0       2.5
     113.0       1.6
     114.0      71.3
     115.0       6.4
     128.0       7.8
     129.0      37.1
     130.0       2.7
     142.0       3.6
     143.0       2.3

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂ O₄	0.05 ml : 0.5 ml CDCl₃
methyl hydrogen adipate

    Assign.     Shift(ppm)

      A            11.35
      B             3.677
      C             2.37
      D             1.68
     
     400MHZ : HSP-41-925

     Hz     ppm     Int.

   1016.80  11.354    238
    329.39   3.678   1000
    213.28   2.382    383
    211.33   2.360    403
    186.43   2.082     26
    183.79   2.053     24
    150.59   1.682    452

¹H NMR	399.65 MHz
C₇ H₁₂ O₄	0.03 ml : 0.5 ml CDCl₃
methyl hydrogen adipate

    Assign.     Shift(ppm)

      A            11.42
      B             3.677
      C     *1      2.38
      D     *1      2.36
      E          1.75 to 1.63

     Hz     ppm     Int.

   1469.54   3.678   1000
    960.16   2.403     73
    957.78   2.397     46
    955.95   2.392     55
    953.02   2.385    152
    948.80   2.375    106
    947.34   2.371     96
    946.05   2.368    112
    944.41   2.364     76
    941.48   2.356    160
    937.26   2.346     46
    934.52   2.339     86
    682.48   1.708     50
    679.73   1.701     85
    678.45   1.698     78
    676.80   1.694    191
    675.15   1.690    121
    673.50   1.686    171
    672.77   1.684    178
    671.49   1.681    123
    669.66   1.676    203
    666.73   1.669     85
    664.16   1.662     45

in CDCl3