616-75-1

Benzylmalonic acid(616-75-1) IR1

Product NameBenzylmalonic acid

CAS 616-75-1

Molecular FormulaC10H10O4

Molecular Weight194.18

InChIInChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)

InChIKey JAEJSNFTJMYIEF-UHFFFAOYSA-N

SmilesC(O)(=O)C(CC1=CC=CC=C1)C(O)=O

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Benzylmalonic acid(616-75-1) IR1
Mass

MS-NW-2363          
benzylmalonic acid
C10H10O4            (Mass of molecular ion:    194)

   Source Temperature: 250 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      16.0       1.7
      17.0       1.5
      18.0       7.4
      26.0       1.0
      27.0       6.8
      28.0       3.8
      38.0       1.7
      39.0       8.7
      41.0       1.4
      44.0      40.8
      45.0       2.9
      50.0       6.9
      51.0      17.8
      52.0       4.8
      53.0       1.4
      55.0       3.8
      62.0       1.7
      63.0       5.3
      65.0      11.0
      66.0       1.3
      74.0       2.5
      75.0       2.0
      76.0       2.4
      77.0      20.2
      78.0      24.8
      79.0       8.1
      89.0       2.5
      91.0     100.0
      92.0       8.1
     102.0       3.5
     103.0      23.1
     104.0      60.3
     105.0      17.6
     106.0       1.3
     107.0       1.6
     131.0      18.2
     132.0      27.9
     133.0       3.9
     147.0       5.4
     148.0      11.6
     149.0       2.2
     150.0      33.3
     151.0       3.3
     194.0       2.4

400 MHz in DMSO-d6

Benzylmalonic acid(616-75-1) IR1

¹H NMR	399.65 MHz
C₁₀ H₁₀ O₄	0.038 g : 0.5 ml DMSO-d₆
benzylmalonic acid

    Assign.     Shift(ppm)

      A            12.8
      B             7.27
      C             7.24
      D             7.19
      E             3.587
      F             3.041

     Hz     ppm     Int.

   5102.99  12.769     43
   2915.93   7.297    155
   2914.86   7.294    231
   2913.58   7.291    122
   2907.60   7.276    650
   2906.74   7.274    528
   2902.68   7.264    238
   2900.55   7.258    785
   2894.56   7.243    678
   2892.85   7.239   1000
   2886.23   7.222    438
   2884.52   7.218    330
   2883.88   7.217    330
   2882.38   7.213    287
   2880.46   7.208    179
   2877.47   7.200    159
   2875.12   7.195    371
   2872.55   7.188    105
   2869.99   7.182     96
   2868.28   7.177    132
   2866.79   7.174     76
   1441.73   3.608    270
   1433.82   3.588    669
   1429.76   3.578     45
   1426.13   3.569    312
   1219.49   3.052    779
   1211.59   3.032    737

in DMSO-d6