621-59-0

Isovanillin(621-59-0) IR2

Product NameIsovanillin

CAS 621-59-0

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

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Isovanillin(621-59-0) IR2
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

Isovanillin(621-59-0) IR2

¹H NMR	89.56 MHz
C₈ H₈ O₃	0.047 g : 0.5 ml CDCl₃
3-hydroxy-4-methoxybenzaldehyde

    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