4355-11-7

1,1-Cyclohexanediacetic acid(4355-11-7) ¹H NMR

Product Name1,1-Cyclohexanediacetic acid

CAS 4355-11-7

Molecular FormulaC10H16O4

Molecular Weight200.23

InChIInChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)

InChIKey YQPCHPBGAALCRT-UHFFFAOYSA-N

SmilesC1(CC(O)=O)(CC(O)=O)CCCCC1

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1,1-Cyclohexanediacetic acid(4355-11-7) <sup>1</sup>H NMR
Mass

MS-IW-0686          
1,1-cyclohexanediacetic acid
C10H16O4            (Mass of molecular ion:    200)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.1
      18.0       6.6
      27.0       3.4
      28.0       1.6
      29.0       3.2
      39.0       5.7
      40.0       1.4
      41.0       9.8
      42.0       1.8
      43.0       4.2
      45.0       2.1
      53.0       3.8
      54.0       6.2
      55.0      10.2
      56.0       1.1
      57.0       1.6
      60.0       7.0
      61.0       3.0
      65.0       1.3
      66.0       1.4
      67.0      15.7
      68.0       7.4
      69.0       1.6
      71.0       1.4
      73.0       1.1
      77.0       2.0
      78.0       2.3
      79.0      12.2
      80.0      30.3
      81.0     100.0
      82.0       8.2
      83.0       1.4
      91.0       1.4
      92.0       1.8
      93.0       2.9
      94.0      14.4
      95.0      37.0
      96.0      18.3
      97.0       5.9
      98.0       1.0
      99.0       6.1
     105.0       2.1
     109.0       1.3
     110.0       6.3
     111.0       1.2
     120.0       3.0
     121.0       1.0
     122.0      26.4
     123.0      73.4
     124.0       6.5
     136.0       1.4
     137.0       1.4
     138.0       1.9
     139.0       1.4
     140.0      23.6
     141.0      50.0
     142.0       4.5
     154.0       6.8
     164.0       1.1
     182.0       2.4
     183.0       2.6

400 MHz in DMSO-d6

1,1-Cyclohexanediacetic acid(4355-11-7) <sup>1</sup>H NMR

¹H NMR	399.65 MHz
C₁₀ H₁₆ O₄	0.036 g : 0.5 ml DMSO-d₆
1,1-cyclohexanediacetic acid

    Assign.     Shift(ppm)

      A            11.9
      B             2.406
      C             1.45
      D             1.43
      E             1.35

     Hz     ppm     Int.

   4776.80  11.953    104
    961.81   2.407   1000
    579.17   1.450    361
    572.21   1.432    188
    571.66   1.431    188
    569.46   1.425    184
    541.44   1.355     89
    539.06   1.349     84
    538.33   1.348     84

in DMSO-d6