1115-82-8

(S)-2-甲基戊二酸(1115-82-8)核磁图(¹HNMR)

产品名称:(S)-2-甲基戊二酸

CAS:1115-82-8

分子式:C6H10O4

分子量: 146.14

InChI:InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

InChIKey: AQYCMVICBNBXNA-BYPYZUCNSA-N

Smiles:C(O)(=O)[C@@H](C)CCC(O)=O

Mass

MS-IW-9077          
(S)-(+)-2-methylglutaric acid
C6H10O4             (Mass of molecular ion:    146)

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

      15.0       1.6
      17.0       3.3
      18.0      15.6
      26.0       5.0
      27.0      25.1
      28.0      27.0
      29.0      22.4
      30.0       1.7
      31.0       5.0
      38.0       1.7
      39.0      16.1
      40.0       3.2
      41.0      39.1
      42.0      47.5
      43.0      27.7
      44.0       1.8
      45.0      22.1
      46.0       1.0
      50.0       1.5
      51.0       1.7
      53.0       4.5
      54.0       6.8
      55.0      70.7
      56.0     100.0
      57.0       8.8
      58.0       7.1
      59.0      15.2
      60.0      35.0
      61.0       1.7
      69.0      24.7
      70.0       1.2
      71.0       1.6
      72.0       4.0
      73.0      14.8
      74.0      23.2
      82.0       4.9
      83.0      15.3
      84.0      10.4
      85.0       8.8
      86.0       1.4
      87.0      11.2
      99.0       2.0
     100.0      90.2
     101.0      11.4
     102.0       2.3
     128.0      22.7
     129.0       7.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₀ O₄	0.040 g : 0.5 ml DMSO-d₆
(S)-(+)-2-methylglutaric acid

    Assign.     Shift(ppm)

      A            12.1
      B             2.349
      C             2.22
      D     *1      1.766
      E     *1      1.585
      F             1.061

     Hz     ppm     Int.

   4838.89  12.108    119
    949.72   2.377     76
    942.57   2.359    136
    935.61   2.342    141
    928.65   2.324     87
    897.70   2.247    164
    896.23   2.243    166
    890.74   2.229    214
    889.09   2.225    356
    882.13   2.208    205
    881.21   2.205    203
    724.06   1.812     39
    716.36   1.793     96
    710.32   1.778     75
    708.85   1.774     96
    702.44   1.758    124
    695.48   1.741    101
    687.61   1.721     45
    649.69   1.626     51
    642.73   1.609     88
    641.08   1.605     62
    636.14   1.592    109
    634.67   1.589     85
    627.71   1.571     94
    622.22   1.557     57
    621.30   1.555     53
    613.97   1.537     32
    427.69   1.071   1000
    420.73   1.053    969

in DMSO-d6