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498-00-0

香草醇(498-00-0)核磁图(1HNMR)

产品名称:香草醇

CAS:498-00-0

分子式:C8H10O3

分子量: 154.16

InChI:InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

InChIKey: ZENOXNGFMSCLLL-UHFFFAOYSA-N

Smiles:C1(CO)=CC=C(O)C(OC)=C1

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    Mass

    MS-NW-4668          
    vanillyl alcohol
    C8H10O3             (Mass of molecular ion:    154)
    

       Source Temperature: 270 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       5.4
          17.0       2.5
          18.0      10.6
          26.0       3.0
          27.0      10.9
          28.0       4.1
          29.0       8.8
          31.0       6.0
          32.5       1.3
          37.0       3.1
          38.0       7.1
          39.0      35.9
          40.0       4.1
          41.0       6.6
          42.0       1.7
          43.0       5.1
          44.0       1.2
          49.0       1.8
          50.0       9.7
          51.0      20.7
          52.0      13.0
          53.0      11.2
          54.0       3.6
          55.0      12.8
          61.0       2.3
          62.0       4.4
          63.0       8.8
          64.0       4.4
          65.0      74.5
          66.0      10.3
          67.0       4.6
          68.0       1.4
          69.0       1.4
          74.0       1.7
          75.0       2.2
          76.0       1.6
          77.0      16.2
          78.0      12.2
          79.0       6.2
          80.0       2.7
          81.0      10.5
          82.0       7.1
          83.0      10.8
          89.0       1.0
          90.0       3.1
          91.0       1.8
          92.0       2.5
          93.0      67.5
          94.0      21.2
          95.0      10.5
          96.0       1.1
          97.0       2.1
         104.0       1.4
         105.0      12.3
         106.0      12.0
         107.0      16.8
         108.0       6.5
         109.0       7.4
         110.0       7.8
         111.0      14.0
         112.0       1.2
         118.0       2.3
         119.0       1.6
         121.0       9.7
         122.0      26.6
         123.0      21.8
         124.0       2.5
         125.0      27.7
         126.0       2.5
         135.0       8.6
         136.0      14.1
         137.0      47.7
         138.0       7.3
         139.0       7.7
         151.0       5.7
         152.0       3.3
         153.0      22.3
         154.0     100.0
         155.0      10.8
         156.0       2.2
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H10 O3 0.040 g : 0.5 ml DMSO-d6
    vanillyl alcohol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.79 B 6.885 C 6.717 D 6.708 E 5.02 F 4.382 G 3.751

         Hz     ppm     Int.
    

       3513.03   8.791     60
       2752.23   6.887    161
       2751.31   6.885    162
       2691.35   6.735     38
       2683.56   6.715    317
       2680.82   6.708    169
       2674.10   6.692     22
       2672.58   6.688     27
       2010.96   5.032     28
       2006.23   5.020     49
       2001.04   5.007     30
       1753.39   4.388    153
       1749.11   4.377    153
       1499.33   3.752   1000
    

in DMSO-d6

in CDCl3

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KBr disc

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nujol mull

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