91-04-3

2,6-Bis(hydroxymethyl)-p-cresol(91-04-3) ¹H NMR

Product Name2,6-Bis(hydroxymethyl)-p-cresol

CAS 91-04-3

Molecular FormulaC9H12O3

Molecular Weight168.19

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

InChIKey KUMMBDBTERQYCG-UHFFFAOYSA-N

SmilesC1(CO)=CC(C)=CC(CO)=C1O

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2,6-Bis(hydroxymethyl)-p-cresol(91-04-3) <sup>1</sup>H NMR
Mass

MS-NW-8275          
2,6-bis(hydroxymethyl)-p-cresol
C9H12O3             (Mass of molecular ion:    168)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.8
      18.0       8.3
      27.0       7.2
      28.0       2.5
      29.0       4.1
      31.0       3.8
      38.0       1.3
      39.0      14.4
      40.0       2.2
      41.0       6.6
      43.0       3.3
      45.0       1.0
      50.0       2.8
      51.0      10.6
      52.0       4.0
      53.0       9.1
      54.0       1.1
      55.0       3.8
      60.0       3.8
      61.0       1.0
      62.0       1.5
      63.0       5.8
      64.0       1.9
      65.0      18.5
      66.0       2.9
      67.0       1.9
      74.0       1.4
      75.0       1.6
      76.0       1.0
      77.0      35.8
      78.0       9.6
      79.0      34.0
      80.0       2.9
      81.0       1.8
      89.0       3.6
      90.0       1.7
      91.0      34.3
      92.0       5.0
      93.0      19.1
      94.0       8.0
      95.0       1.4
     102.0       1.0
     103.0       7.7
     104.0      12.6
     105.0      10.2
     106.0       1.7
     107.0      47.2
     108.0       4.2
     109.0       4.2
     119.0       6.4
     120.0       7.2
     121.0      97.0
     122.0      46.4
     123.0       4.1
     131.0       1.0
     132.0       5.4
     133.0       6.3
     134.0       2.6
     135.0       8.6
     136.0       1.1
     147.0       4.3
     148.0       3.1
     149.0      69.4
     150.0     100.0
     151.0      11.6
     152.0       1.6
     168.0      73.5
     169.0       7.5

400 MHz in DMSO-d6

2,6-Bis(hydroxymethyl)-p-cresol(91-04-3) <sup>1</sup>H NMR

¹H NMR	399.65 MHz
C₉ H₁₂ O₃	0.030 g : 0.5 ml DMSO-d₆
2,6-bis(hydroxymethyl)-p-cresol

    Assign.     Shift(ppm)

      A             8.32
      B             6.943
      C             5.20
      D             4.521
      E             2.200
     
     J(C,D)=5.3HZ

     Hz     ppm     Int.

   3326.26   8.323    225
   2775.12   6.944    564
   2082.82   5.212    140
   2077.48   5.199    299
   2071.99   5.185    149
   1809.54   4.528    562
   1804.20   4.515    550
    879.52   2.201   1000

KBr disc