77-95-2

Quinic acid (77-95-2) Raman

Product NameQuinic acid

CAS 77-95-2

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|

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Quinic acid (77-95-2) Raman
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

Quinic acid (77-95-2) Raman

¹H NMR	399.65 MHz
C₇ H₁₂ O₆	0.040 g : 0.5 ml DMSO-d₆
quinic acid

    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