alfa-Phenylcinnamicacid(3368-16-9) MS

Product Namealfa-Phenylcinnamicacid

CAS 3368-16-9

Molecular FormulaC15H12O2

Molecular Weight224.25458

InChIInChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+

InChIKey BIDDLDNGQCUOJQ-SDNWHVSQSA-N

SmilesC(O)(=O)/C(/C1=CC=CC=C1)=C/C1=CC=CC=C1

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Mass

MS-IW-9342          
alpha-phenylcinnamic acid
C15H12O2            (Mass of molecular ion:    224)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       2.3
      27.0       1.6
      28.0       2.2
      39.0       3.9
      50.0       3.6
      51.0      12.4
      52.0       2.2
      62.0       1.8
      63.0       5.8
      65.0       1.5
      74.0       2.8
      75.0       4.7
      75.5       1.1
      76.0      16.7
      76.5       2.3
      77.0      12.1
      78.0       2.7
      79.0      12.3
      82.0       1.6
      82.5       1.9
      83.0       2.2
      86.0       1.0
      87.0       2.0
      88.0       8.1
      88.5       2.9
      89.0      22.1
      89.5       3.8
      90.0      20.0
      91.0       2.8
      94.0       1.2
      98.0       1.2
     101.0       1.2
     102.0       5.4
     102.5       1.0
     103.0       4.2
     105.0       1.8
     107.0      16.4
     108.0       1.3
     112.0       1.2
     115.0       1.7
     118.0      40.9
     119.0       4.1
     126.0       2.2
     127.0       1.6
     128.0       1.1
     139.0       2.1
     150.0       2.9
     151.0       6.8
     152.0      11.6
     153.0       2.7
     165.0       5.9
     166.0       1.4
     167.0       2.5
     175.0       1.5
     176.0      12.5
     177.0      13.8
     178.0      67.0
     179.0     100.0
     180.0      17.8
     181.0       2.0
     205.0       9.6
     206.0       8.2
     207.0       2.2
     209.0       1.4
     223.0       6.1
     224.0      96.6
     225.0      15.8
     226.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₁₂ O₂	0.032 g : 0.5 ml CDCl₃
alpha-phenylcinnamic acid

    Assign.     Shift(ppm)

      A             7.956
      B          7.38 to 7.36
      C             7.24
      D             7.22
      E             7.157
      F             7.065

     Hz     ppm     Int.

   3179.95   7.957    753
   2957.77   7.401     64
   2955.94   7.397     59
   2953.38   7.390    149
   2951.91   7.387    142
   2948.80   7.379    490
   2947.52   7.376    390
   2946.78   7.374    367
   2945.87   7.372    353
   2943.12   7.365    920
   2941.47   7.361   1000
   2938.91   7.354    218
   2936.53   7.348    120
   2932.13   7.337     39
   2904.29   7.268     43
   2900.26   7.258    131
   2898.61   7.253    590
   2895.68   7.246    392
   2893.85   7.241    366
   2892.20   7.237    272
   2890.73   7.234    549
   2888.90   7.229    433
   2887.80   7.226    334
   2884.87   7.219    368
   2882.49   7.213    129
   2879.19   7.205    191
   2877.73   7.201    338
   2876.26   7.197    189
   2873.52   7.191     32
   2867.84   7.176    403
   2866.56   7.173    215
   2861.98   7.162    305
   2860.33   7.158    700
   2855.02   7.144    123
   2853.18   7.140    328
   2851.90   7.136    209
   2827.17   7.075    631
   2821.68   7.061    151
   2820.03   7.057    445
   2818.38   7.053    319

in CDCl3

KBr disk

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