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Back ChemicalBook Home>CAS DataBase List>3528-17-4More Spectrum> THIOCHROMAN-4-ONE(3528-17-4) 1H NMR

THIOCHROMAN-4-ONE(3528-17-4) 1H NMR

Product NameTHIOCHROMAN-4-ONE

CAS3528-17-4

Molecular FormulaC9H8OS

Molecular Weight164.22

InChIInChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2

InChIKey CVQSWZMJOGOPAV-UHFFFAOYSA-N

SmilesC1SC2=CC=CC=C2C(=O)C1


  • Mass

    MS-NW-5572          
    thiochroman-4-one
    C9H8OS              (Mass of molecular ion:    164)
    

       Source Temperature: 250 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          27.0       2.7
          28.0       1.7
          38.0       1.3
          39.0       3.3
          45.0       2.5
          50.0       3.4
          51.0       2.3
          55.0       1.1
          58.0       3.3
          62.0       1.4
          63.0       4.2
          64.0       1.1
          65.0       2.0
          69.0      10.3
          74.0       1.6
          75.0       1.5
          76.0       2.6
          77.0       1.6
          81.0       1.3
          82.0       5.1
          91.0       2.3
          92.0       2.7
         108.0      30.4
         109.0       3.5
         110.0       1.6
         134.0       1.6
         136.0     100.0
         137.0       8.8
         138.0       5.0
         164.0      51.4
         165.0       5.5
         166.0       2.7
    

400 MHz in CDCl3

90 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C9 H8 O S 0.05 ml : 0.5 ml CDCl3
    thiochroman-4-one
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.066 B 7.332 C 7.233 D 7.135 E 3.202 F 2.941 J(A,B)=1.6HZ, J(A,C)=0.4HZ, J(A,D)=7.9HZ, J(B,C)=8.0HZ, J(B,D)=7.2HZ, J(C,D)=1.3HZ 90MHZ : HSP-03-799

         Hz     ppm     Int.
    

       3228.64   8.079    394
       3227.05   8.075    429
       3223.27   8.066     38
       3220.70   8.059    420
       3219.48   8.056    445
       3219.12   8.055    461
       2939.70   7.356    238
       2938.11   7.352    253
       2934.69   7.344     31
       2932.50   7.338    305
       2931.64   7.336    390
       2931.03   7.334    365
       2930.18   7.332    413
       2927.12   7.325     42
       2924.56   7.318    411
       2922.97   7.314    431
       2895.26   7.245    424
       2894.90   7.244    478
       2893.92   7.242    557
       2893.55   7.241    558
       2890.01   7.232     40
       2889.53   7.231     40
       2886.72   7.224    361
       2885.99   7.222    387
       2885.62   7.221    388
       2859.38   7.155    362
       2858.03   7.152    371
       2854.37   7.143     44
       2852.17   7.137    342
       2851.32   7.135    475
       2850.22   7.132    427
       2846.56   7.123     37
       2844.24   7.117    308
       2843.02   7.114    311
       1292.36   3.234     33
       1286.13   3.219    717
       1284.67   3.215    251
       1281.13   3.206    495
       1280.15   3.204    615
       1279.54   3.202    660
       1277.83   3.198    535
       1274.41   3.189    260
       1273.19   3.186    999
       1186.89   2.970     37
       1181.03   2.956   1000
       1179.81   2.953    346
       1176.39   2.944    498
       1174.68   2.940    611
       1174.07   2.938    654
       1172.97   2.935    572
       1169.68   2.927    209
       1167.97   2.923    732
    


  • 1H NMR 89.56 MHz
    C9 H8 O S 0.04 ml : 0.5 ml CDCl3
    thiochroman-4-one
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.076 B 7.34 C 7.25 D 7.14 E 3.203 F 2.959

         Hz     ppm     Int.
    

        728.75   8.138    330
        727.88   8.128    336
        727.13   8.119    398
        726.19   8.109    390
        721.19   8.053    359
        720.38   8.044    371
        719.50   8.034    448
        718.69   8.025    439
        667.69   7.456    106
        666.00   7.437    125
        661.44   7.386    126
        659.81   7.368    376
        658.13   7.349    423
        655.31   7.317    127
        653.56   7.298    846
        652.94   7.291    407
        651.88   7.279   1000
        650.63   7.265    998
        649.81   7.256    857
        646.81   7.223    766
        645.81   7.211     71
        645.06   7.203    400
        644.56   7.197    363
        644.19   7.193    318
        642.75   7.177     73
        641.94   7.168     75
        640.56   7.153    249
        639.25   7.138    516
        638.31   7.128    267
        637.00   7.113    327
        633.00   7.068    267
        630.75   7.043    227
        295.94   3.305    295
        294.13   3.285    347
        293.13   3.274    148
        290.63   3.246    371
        289.81   3.236    460
        288.19   3.218    483
        286.38   3.198    579
        282.94   3.160    946
        281.56   3.144    907
        270.50   3.021    890
        269.13   3.006    990
        265.69   2.967    567
        263.88   2.947    488
        262.19   2.928    464
        261.44   2.920    392
        258.94   2.892    143
        257.94   2.881    358
        256.13   2.860    315
    

in CDCl3



liquid film





THIOCHROMAN-4-ONE(3528-17-4) 1H NMR Atlas of Related Products

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