Homovanillyl alcohol(2380-78-1) IR1

Product NameHomovanillyl alcohol

CAS 2380-78-1

Molecular FormulaC9H12O3

Molecular Weight168.19

InChIInChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

InChIKey XHUBSJRBOQIZNI-UHFFFAOYSA-N

SmilesC1(CCO)=CC=C(O)C(OC)=C1

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Mass

MS-NW-6604          
4-hydroxy-3-methoxyphenethyl alcohol
C9H12O3             (Mass of molecular ion:    168)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       2.4
      27.0       1.5
      28.0       4.8
      29.0       1.5
      31.0       2.9
      32.0       1.0
      39.0       4.0
      40.0       1.1
      41.0       1.1
      43.0       1.1
      50.0       1.4
      51.0       4.5
      52.0       1.6
      53.0       1.5
      55.0       2.0
      63.0       1.2
      65.0       2.8
      66.0       2.5
      77.0       4.9
      78.0       1.8
      79.0       1.7
      91.0       1.5
      94.0       6.7
      95.0       1.3
     105.0       1.3
     106.0       1.2
     107.0       2.6
     122.0      12.1
     123.0       2.9
     135.0       1.9
     137.0     100.0
     138.0       9.9
     139.0       1.0
     150.0       1.6
     168.0      28.5
     169.0       3.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₂ O₃	saturated in CDCl₃
4-hydroxy-3-methoxyphenethyl alcohol

    Assign.     Shift(ppm)

      A             6.85
      B             6.74
      C             6.74
      D             5.51
      E             3.883
      F             3.82
      G             2.795
      J             1.46

     Hz     ppm     Int.

    619.69   6.920     70
    611.19   6.825    226
    606.06   6.768     39
    604.25   6.747    178
    603.81   6.742    188
    601.88   6.721     65
    349.50   3.903     86
    347.81   3.884   1000
    342.94   3.830    200
    336.63   3.759    109
    256.63   2.866     86
    250.25   2.795    146
    243.88   2.724     63
    130.38   1.456     55

in CDCl3