681-57-2

2,2-二甲基戊二酸(681-57-2)质谱(MS)

产品名称:2,2-二甲基戊二酸

CAS:681-57-2

分子式:C7H12O4

分子量: 160.17

InChI:InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey: BTUDGPVTCYNYLK-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)(C)CCC(O)=O

Mass

MS-NW-7924          
2,2-dimethylglutaric acid
C7H12O4             (Mass of molecular ion:    160)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       1.8
      17.0       1.1
      18.0       4.8
      26.0       1.8
      27.0      19.0
      28.0       5.0
      29.0      14.6
      31.0       3.9
      38.0       1.2
      39.0      16.0
      40.0       2.8
      41.0      57.8
      42.0       7.6
      43.0      15.5
      45.0      12.2
      50.0       1.0
      51.0       1.8
      53.0       6.9
      54.0       1.4
      55.0      34.2
      56.0      10.5
      57.0      42.2
      58.0       2.3
      59.0       9.2
      60.0      11.2
      67.0       2.7
      68.0       3.2
      69.0     100.0
      70.0      21.1
      71.0       5.2
      72.0       1.4
      73.0      43.1
      74.0       2.7
      81.0       2.1
      83.0       3.6
      86.0       1.4
      87.0       3.5
      88.0      20.2
      89.0       1.1
      96.0       2.0
      97.0      88.0
      98.0       7.0
      99.0       7.5
     100.0       1.0
     101.0       3.8
     114.0      15.0
     115.0      55.9
     116.0       5.8
     127.0       3.3
     142.0       6.8
     143.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂ O₄	0.057 g : 0.5 ml CDCl₃
2,2-dimethylglutaric acid

    Assign.     Shift(ppm)

      A            11.9
      B             2.41
      C             1.92
      D             1.232

     Hz     ppm     Int.

   1062.82  11.868    168
    225.50   2.518     29
    224.05   2.502     34
    217.47   2.429     78
    215.16   2.403     55
    213.02   2.379     34
    211.91   2.367     25
    209.18   2.336     81
    179.10   2.000     76
    175.51   1.960     33
    173.21   1.935     57
    170.98   1.910     80
    164.32   1.835     37
    163.04   1.821     34
    110.40   1.233   1000

in D2O

in CDCl3