28917-43-3

3,5-DIBENZYLOXYBENZOIC ACID(28917-43-3) MS

Molecular FormulaC21H18O4

Molecular Weight334.37

InChIInChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)

InChIKey DHQIBPUGSWVDOH-UHFFFAOYSA-N

SmilesC1(OCC2=CC=CC=C2)C=C(C=C(OCC2C=CC=CC=2)C=1)C(=O)O

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3,5-DIBENZYLOXYBENZOIC ACID(28917-43-3) MS
Mass

MS-IW-5525          
3,5-bis(benzyloxy)benzoic acid
C21H18O4            (Mass of molecular ion:    334)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.4
      39.0       1.1
      65.0       6.4
      91.0     100.0
      92.0       8.7
     180.0       3.1
     181.0       8.4
     182.0       1.2
     334.0      14.5
     335.0       3.4

400 MHz in DMSO-d6

3,5-DIBENZYLOXYBENZOIC ACID(28917-43-3) MS

¹H NMR	399.65 MHz
C₂₁ H₁₈ O₄	0.041 g : 0.5 ml DMSO-d₆
3,5-bis(benzyloxy)benzoic acid

    Assign.     Shift(ppm)

      A            13.1
      B             7.459
      C             7.401
      D             7.340
      E             7.188
      F             6.940
      G             5.149

     Hz     ppm     Int.

   5226.29  13.078    124
   2986.66   7.474    252
   2985.17   7.470    339
   2978.33   7.453    568
   2965.72   7.421    234
   2964.65   7.419    335
   2962.73   7.414    124
   2957.60   7.401    611
   2956.11   7.397    272
   2951.40   7.385    177
   2950.12   7.382    296
   2940.72   7.359    147
   2939.22   7.355    242
   2937.73   7.351    140
   2934.52   7.343     98
   2931.96   7.337    254
   2929.40   7.330     65
   2926.19   7.322     56
   2924.91   7.319     82
   2923.41   7.315     45
   2874.05   7.192    565
   2871.70   7.186    571
   2775.97   6.947    147
   2773.62   6.941    255
   2771.27   6.935    132
   2058.21   5.151   1000

in DMSO-d6