4166-53-4

3-甲基戊二酸酐(4166-53-4)核磁图(¹³CNMR)

产品名称:3-甲基戊二酸酐

CAS:4166-53-4

分子式:C6H8O3

分子量: 128.13

InChI:InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3

InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N

Smiles:C1(=O)OC(=O)CC(C)C1

Mass

MS-NW-8818          
3-methylglutaric anhydride
C6H8O3              (Mass of molecular ion:    128)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       1.1
      15.0       2.1
      26.0       1.9
      27.0      10.2
      28.0       7.0
      29.0       4.1
      37.0       1.0
      38.0       2.7
      39.0      19.0
      40.0       6.7
      41.0      38.9
      42.0     100.0
      43.0      16.7
      50.0       1.0
      51.0       1.0
      53.0       1.2
      55.0       3.7
      56.0      91.8
      57.0       3.5
      69.0       1.0
      84.0       9.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₈ O₃	0.040 g : 0.5 ml CDCl₃
3-methylglutaric anhydride

    Assign.     Shift(ppm)

      A             2.866
      B             2.418
      C             2.33
      D             1.143

     Hz     ppm     Int.

   1157.71   2.897     58
   1156.25   2.894    240
   1151.98   2.883    303
   1150.51   2.879     76
   1140.50   2.854     83
   1139.16   2.851    300
   1136.60   2.844     90
   1134.89   2.840    268
   1133.06   2.836     60
    982.18   2.458    157
    981.08   2.455    147
    973.14   2.435     85
    971.92   2.432    244
    971.31   2.431    243
    965.70   2.417     82
    964.84   2.415     62
    963.13   2.410     83
    955.08   2.390    231
    954.22   2.388    217
    953.00   2.385     70
    945.31   2.366     34
    944.58   2.364     31
    944.34   2.363     31
    943.97   2.362     31
    943.48   2.361     31
    942.50   2.359     31
    942.02   2.358     31
    939.21   2.351     61
    936.77   2.344     41
    935.18   2.340     56
    932.74   2.334     62
    929.32   2.326     68
    928.59   2.324     61
    926.27   2.318     45
    922.85   2.310     66
    919.43   2.301     44
    912.96   2.285     31
    460.08   1.152   1000
    457.15   1.144     48
    456.05   1.142     53
    453.61   1.136    979

in CDCl3