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Back ChemicalBook Home>CAS DataBase List>621-59-0More Spectrum> Isovanillin(621-59-0) IR1

Isovanillin(621-59-0) IR1

Product NameIsovanillin

CAS621-59-0

Molecular FormulaC8H8O3

Molecular Weight152.15

InChIInChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3

InChIKey JVTZFYYHCGSXJV-UHFFFAOYSA-N

SmilesC(=O)C1=CC=C(OC)C(O)=C1


  • Mass

    MS-NW-4902          
    3-hydroxy-4-methoxybenzaldehyde
    C8H8O3              (Mass of molecular ion:    152)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       2.9
          18.0       1.3
          26.0       1.7
          27.0       8.3
          28.0       4.2
          29.0       5.2
          31.0       1.8
          37.0       1.7
          38.0       3.1
          39.0       7.5
          41.0       3.6
          49.0       1.1
          50.0       5.6
          51.0      11.2
          52.0      11.5
          53.0       9.1
          54.0       1.0
          55.0       4.4
          61.0       1.5
          62.0       2.8
          63.0       5.4
          64.0       1.3
          65.0       8.5
          66.0       1.0
          67.0       3.4
          77.0       5.1
          79.0       5.3
          80.0       4.8
          81.0      26.7
          82.0       1.6
          91.0       1.2
          93.0       2.5
          95.0       2.5
         108.0       8.0
         109.0      19.0
         110.0       1.4
         119.0       1.4
         123.0      14.7
         124.0       2.1
         136.0       2.0
         137.0       5.8
         151.0      93.8
         152.0     100.0
         153.0       9.1
         154.0       1.0
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C8 H8 O3 0.047 g : 0.5 ml CDCl3
    3-hydroxy-4-methoxybenzaldehyde
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.827 B 7.440 C 7.417 D 6.968 E 6.12 F 3.968 J(B,C)=1.9HZ. J(C,D)=8.8HZ.

         Hz     ppm     Int.
    

        880.22   9.829    255
        670.61   7.488     35
        668.63   7.466    145
        667.24   7.451    215
        665.48   7.431    194
        661.82   7.390    165
        659.84   7.368     87
        627.83   7.011    132
        619.12   6.913     90
        547.85   6.118     75
        355.44   3.969   1000
    

in CDCl3



KBr disc



nujol mull





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