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Back ChemicalBook Home>CAS DataBase List>77-95-2More Spectrum> Quinic acid (77-95-2) Raman

Quinic acid (77-95-2) Raman

Product NameQuinic acid

CAS77-95-2

Molecular FormulaC7H12O6

Molecular Weight192.17

InChIInChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/s3

InChIKey AAWZDTNXLSGCEK-VTBOMJOVNA-N

SmilesC([C@]1(C[C@@H](O)[C@H](O)[C@H](O)C1)O)(=O)O |&1:1,3,5,7,r|


  • Mass

    MS-NW-9188          
    quinic acid
    C7H12O6             (Mass of molecular ion:    192)
    

       Source Temperature: 200 °C
       Sample Temperature:  90 °C
       Direct, 75 eV
    

          15.0       4.1
          17.0       2.0
          18.0      12.0
          19.0       5.9
          27.0       9.1
          28.0       6.8
          29.0      15.6
          30.0       1.2
          31.0      10.6
          39.0       7.7
          40.0       2.8
          41.0      22.3
          42.0       8.7
          43.0      88.2
          44.0      19.6
          45.0       9.4
          47.0       2.8
          53.0       6.2
          54.0       1.7
          55.0      22.8
          56.0       4.7
          57.0      54.4
          58.0      13.7
          59.0       4.3
          60.0     100.0
          61.0       6.2
          62.0       1.0
          65.0       2.1
          66.0       1.3
          67.0       3.2
          68.0       2.8
          69.0      55.2
          70.0      11.4
          71.0      35.0
          72.0       2.9
          73.0      12.6
          74.0       2.8
          81.0       3.1
          82.0       3.6
          83.0      18.9
          84.0       9.7
          85.0      22.0
          86.0       8.7
          87.0      22.6
          88.0       1.5
          89.0      24.1
          90.0       1.2
          93.0       1.0
          94.0       1.4
          95.0       1.6
          97.0      15.2
          98.0       1.1
          99.0       1.7
         100.0      38.2
         101.0       2.8
         102.0       2.8
         109.0       1.9
         110.0       7.1
         111.0      82.5
         112.0      17.2
         113.0      13.0
         114.0       1.9
         115.0       9.2
         117.0       1.9
         118.0      57.1
         119.0       2.7
         120.0       1.4
         127.0       3.6
         128.0       9.7
         129.0      29.4
         130.0       7.8
         138.0       6.7
         139.0       1.2
         147.0      39.0
         148.0       9.4
         156.0      12.0
         157.0       1.8
         174.0       1.8
         193.0       2.6
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C7 H12 O6 0.040 g : 0.5 ml DMSO-d6
    quinic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 12. B *1 5.4 C *1 4.6 D 3.891 E 3.758 F 3.254 G 1.88 J 1.87 K 1.759 L 1.719 J(G,L)=-13.2HZ J(K,J)=-13.4HZ J(E,F)=7.6HZ J(D,F)=2.9HZ J(D,J)=J(D,K)=5.4HZ J(E,L)=8.5HZ J(E,G)=4.4HZ

         Hz     ppm     Int.
    

       2162.60   5.412     44
       1833.74   4.589    150
       1561.04   3.907    282
       1557.86   3.899    511
       1555.18   3.892    558
       1552.49   3.885    527
       1549.07   3.877    283
       1512.70   3.786    252
       1508.30   3.775    288
       1504.15   3.764    448
       1500.49   3.755    438
       1496.09   3.744    332
       1491.70   3.733    278
       1305.91   3.268    581
       1302.98   3.261    579
       1298.34   3.249    560
       1295.41   3.242    531
        759.03   1.900    403
        755.62   1.891    616
        753.17   1.885    327
        751.22   1.880    301
        745.36   1.866    794
        742.19   1.858   1000
        738.28   1.848    420
        715.33   1.790    371
        713.87   1.787    369
        709.72   1.776    399
        708.01   1.772    374
        701.90   1.757    258
        699.95   1.752    261
        696.04   1.742    710
        687.01   1.720    515
        682.86   1.709    393
        677.98   1.697     72
        673.83   1.687    348
    

D2O

in DMSO-d6





KBr disc



nujol mull



4880 A,200 M,powder



Quinic acid (77-95-2) Raman Atlas of Related Products

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