5345-01-7

3-乙基-3-甲基戊二酸(5345-01-7)质谱(MS)

产品名称:3-乙基-3-甲基戊二酸

CAS:5345-01-7

分子式:C8H14O4

分子量: 174.19

InChI:InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)

InChIKey: XAWFHZMTJUGGEE-UHFFFAOYSA-N

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

Mass

MS-NW-1813          
3-ethyl-3-methylglutaric acid
C8H14O4             (Mass of molecular ion:    174)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       3.0
      17.0       1.5
      18.0       6.9
      26.0       2.1
      27.0      36.8
      28.0       5.9
      29.0      34.5
      31.0       6.8
      38.0       2.0
      39.0      32.6
      40.0       5.3
      41.0      73.7
      42.0      12.2
      43.0      41.9
      44.0       1.5
      45.0      15.3
      50.0       1.6
      51.0       3.3
      52.0       1.5
      53.0      15.6
      54.0       4.4
      55.0      52.8
      56.0       4.6
      57.0       7.1
      58.0       3.1
      59.0       8.4
      60.0      30.1
      61.0       2.7
      65.0       1.4
      67.0       8.2
      68.0      12.5
      69.0      91.2
      70.0      19.7
      71.0      35.5
      72.0       6.7
      73.0     100.0
      74.0       4.6
      81.0      10.0
      82.0       3.3
      83.0       2.6
      84.0       4.8
      85.0       5.1
      86.0       1.7
      87.0       1.0
      94.0       2.6
      95.0       2.3
      96.0       7.6
      97.0      53.4
      98.0       6.9
      99.0      29.2
     100.0       3.0
     103.0       1.0
     109.0       3.4
     110.0       2.1
     111.0       1.3
     113.0       6.1
     114.0      21.1
     115.0      77.8
     116.0       5.3
     126.0       2.3
     127.0      58.2
     128.0      21.2
     129.0       2.0
     138.0       2.4
     141.0       2.7
     145.0       1.2
     156.0       6.9
     157.0       2.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₄ O₄	0.053 g : 0.5 ml CDCl₃
3-ethyl-3-methylglutaric acid

    Assign.     Shift(ppm)

      A            11.61
      B             2.516
      C             1.49
      D             1.118
      E             0.904

     Hz     ppm     Int.

   1039.32  11.605    174
    225.33   2.516   1000
    140.91   1.574    116
    133.39   1.490    160
    132.19   1.476     95
    100.15   1.119    910
     86.99   0.972    214
     80.24   0.896    419
     72.38   0.809    108

in CDCl3