617-62-9

2-Methylglutaric Acid(617-62-9) MS

Product Name2-Methylglutaric Acid

CAS 617-62-9

Molecular FormulaC6H10O4

Molecular Weight146.14

InChIInChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

InChIKey AQYCMVICBNBXNA-UHFFFAOYSA-N

SmilesC(O)(=O)C(C)CCC(O)=O

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2-Methylglutaric Acid(617-62-9) MS
Mass

MS-IW-5246          
2-methylglutaric acid
C6H10O4             (Mass of molecular ion:    146)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       2.7
      18.0      14.2
      26.0       2.6
      27.0      15.2
      28.0      14.7
      29.0      16.8
      30.0       1.4
      31.0       4.2
      39.0      10.4
      40.0       1.7
      41.0      25.8
      42.0      24.8
      43.0      21.8
      44.0       2.0
      45.0      16.6
      51.0       1.1
      53.0       3.6
      54.0       6.3
      55.0      61.2
      56.0      62.8
      57.0       7.1
      58.0       7.1
      59.0      14.8
      60.0      33.7
      61.0       1.7
      69.0      27.7
      70.0       1.3
      71.0       1.5
      72.0       4.2
      73.0      15.6
      74.0      25.2
      82.0       5.5
      83.0      17.2
      84.0       5.6
      85.0       9.2
      86.0       1.7
      87.0      12.7
      99.0       2.2
     100.0     100.0
     101.0      12.4
     102.0       2.5
     128.0      32.2
     129.0       7.7

400 MHz in CDCl3

2-Methylglutaric Acid(617-62-9) MS

¹H NMR	399.65 MHz
C₆H₁₀O₄	0.040 g : 0.5 ml CDCl₃
2-methylglutaric acid

    Assign.     Shift(ppm)

     A          11.8
     B           2.560
     C           2.458
     D *1        2.008
     E *1        1.820
     F           1.229

     Hz     ppm     Int.

   4728.58  11.828     61
   1041.19   2.605     20
   1034.23   2.587     74
   1027.09   2.570    116
   1020.13   2.552    121
   1013.17   2.535     83
   1006.02   2.517     27
   1000.89   2.504     22
    991.37   2.480    173
    989.72   2.476    178
    982.39   2.458    360
    975.98   2.442    212
    975.07   2.439    203
    965.36   2.415     22
    821.93   2.056     40
    814.23   2.037     90
    806.54   2.018     96
    800.13   2.002    130
    792.44   1.983    107
    784.74   1.963     43
    743.53   1.860     51
    736.20   1.842     88
    729.61   1.825    113
    722.28   1.807    107
    716.23   1.792     63
    708.36   1.772     30
    494.77   1.238   1000
    487.63   1.220    971

in CDCl3