4-BENZYLOXYBENZOIC ACID(1486-51-7) MS

Product Name4-BENZYLOXYBENZOIC ACID

CAS 1486-51-7

Molecular FormulaC14H12O3

Molecular Weight228.24

InChIInChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

InChIKey AQSCHALQLXXKKC-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1

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Mass

MS-IW-6995          
p-(benzyloxy)benzoic acid
C14H12O3            (Mass of molecular ion:    228)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       2.2
      39.0       1.8
      51.0       1.0
      63.0       1.3
      65.0       7.6
      89.0       1.2
      91.0     100.0
      92.0       8.8
     228.0      10.8
     229.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₂ O₃	0.039 g : 0.5 ml DMSO-d₆
p-(benzyloxy)benzoic acid

    Assign.     Shift(ppm)

      A            12.7
      B             7.928
      C             7.472
      D             7.411
      E             7.356
      F             7.111
      G             5.186

     Hz     ppm     Int.

   5063.27  12.670     31
   3175.56   7.946     75
   3172.99   7.940    528
   3171.34   7.936    182
   3166.03   7.923    196
   3164.38   7.918    555
   3161.64   7.912     75
   2992.02   7.487    202
   2990.56   7.483    283
   2983.78   7.466    462
   2970.04   7.432    178
   2968.95   7.429    263
   2966.93   7.424    101
   2961.80   7.411    516
   2960.34   7.408    234
   2955.76   7.396    144
   2954.48   7.393    261
   2946.23   7.373    122
   2944.77   7.369    210
   2943.30   7.365    123
   2940.19   7.357     76
   2937.62   7.351    219
   2934.88   7.344     53
   2931.76   7.336     44
   2930.48   7.333     66
   2929.20   7.330     39
   2849.15   7.130     78
   2846.41   7.123    600
   2844.58   7.118    198
   2839.63   7.106    191
   2837.62   7.101    571
   2834.87   7.094     74
   2072.71   5.187   1000

in DMSO-d6