Citric acid monohydrate(5949-29-1) ¹³C NMR

Product NameCitric acid monohydrate

CAS 5949-29-1

Molecular FormulaC6H10O8

Molecular Weight210.1388

InChIInChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2

InChIKey YASYEJJMZJALEJ-UHFFFAOYSA-N

SmilesC(C(O)=O)C(O)(C(O)=O)CC(O)=O.[H]O[H]

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Citric acid monohydrate(5949-29-1) <sup>13</sup>C NMR
Mass

MS-NW-9320          
citric acid
C6H8O7 H2O          (Mass of molecular ion:    192)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      14.0       2.1
      15.0       6.6
      17.0       4.2
      18.0      21.5
      19.0       1.3
      26.0       1.4
      27.0       4.5
      28.0      12.6
      29.0       6.9
      31.0       4.7
      37.0       1.4
      38.0       2.6
      39.0      12.4
      40.0       8.5
      41.0       4.3
      42.0      53.7
      43.0      76.1
      44.0      30.8
      45.0      18.8
      53.0       1.1
      55.0       2.6
      56.0      35.5
      57.0       4.1
      58.0       3.4
      60.0      38.3
      61.0       3.8
      67.0       1.1
      68.0       3.1
      69.0      16.9
      71.0       1.6
      74.0       1.2
      84.0      56.7
      85.0       4.2
      86.0       2.0
      87.0      61.8
      88.0       2.6
     102.0      40.2
     103.0       2.0
     105.0       1.0
     111.0      40.2
     112.0       5.3
     113.0       1.0
     115.0       4.1
     129.0     100.0
     130.0       6.4
     131.0       1.1
     133.0       1.0
     139.0       3.5
     147.0      17.1
     148.0       1.1
     157.0       1.7
     175.0       2.4

90 MHz in D2O

Citric acid monohydrate(5949-29-1) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₆ H₈ O₇	0.035 g : 0.5 ml D₂O
citric acid

    Assign.     Shift(ppm)

      B     *1      3.011
      C     *1      2.883
     
     THE SOLVENT SIGNAL REMOVED.
     J(B,C)=-15.8HZ

     Hz     ppm     Int.

    282.75   3.158    192
    281.56   3.144     29
    271.31   3.030     34
    266.94   2.981    944
    264.38   2.952    103
    260.75   2.912   1000
    256.75   2.867     55
    256.19   2.861     47
    255.19   2.850     36
    254.56   2.843     33
    254.25   2.839     31
    253.81   2.834     29
    253.00   2.825     27
    244.94   2.735    203

in D2O