70356-09-1

Avobenzone(70356-09-1) MS

Product NameAvobenzone

CAS 70356-09-1

Molecular FormulaC20H22O3

Molecular Weight310.39

InChIInChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3

InChIKey XNEFYCZVKIDDMS-UHFFFAOYSA-N

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

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Avobenzone(70356-09-1) MS
Mass

MS2009-03966CW      
1-(p-tert-butylphenyl)-3-(p-methoxyphenyl)-1,3-propanedione
C20H22O3            (Mass of molecular ion:    310)

   Source Temperature: 245 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      18.0       3.3
      27.0       1.1
      28.0       1.0
      29.0       2.2
      39.0       3.7
      41.0       6.3
      50.0       1.6
      51.0       3.5
      52.0       1.1
      53.0       1.3
      55.0       1.1
      57.0       7.1
      63.0       3.8
      64.0       4.9
      65.0       4.1
      69.0      23.1
      75.0       1.4
      76.0       3.3
      77.0      24.0
      78.0       6.4
      79.0       3.0
      89.0       3.7
      90.0       4.1
      91.0      13.9
      92.0      12.1
      93.0       1.9
      94.0       2.2
     102.0       2.1
     103.0       5.0
     104.0       1.8
     105.0       3.5
     106.0       1.1
     107.0       8.5
     108.0      29.8
     109.0       8.0
     115.0      10.1
     116.0       3.0
     117.0      10.7
     118.0      10.6
     119.0       3.6
     119.5       4.1
     120.0       1.6
     121.0       4.0
     126.0       1.3
     127.0       1.1
     128.0       1.7
     129.0       1.1
     131.0       3.8
     132.0       3.2
     133.0       5.5
     133.5       4.2
     134.0       1.7
     135.0     100.0
     136.0       8.7
     141.0       1.6
     145.0       9.4
     146.0       5.2
     147.0       3.4
     147.5       4.6
     148.0       1.8
     159.0       3.2
     161.0      42.5
     162.0       5.2
     163.0       1.2
     165.0       1.4
     176.0       1.4
     177.0      13.8
     178.0       2.2
     187.0       6.4
     188.0       1.1
     197.0       1.1
     203.0       2.4
     211.0       1.2
     225.0       1.8
     239.0       1.4
     253.0      10.9
     254.0       2.1
     267.0       4.4
     268.0       1.0
     277.0       1.1
     279.0       2.0
     282.0       1.4
     283.0       1.0
     284.0       1.8
     293.0       2.1
     294.0       1.3
     295.0      40.9
     296.0       8.5
     297.0       1.1
     309.0      52.5
     310.0      83.2
     311.0      17.6
     312.0       2.4
     321.0       1.2
     335.0       1.1
     336.0       1.2

400 MHz in CDCl3

Avobenzone(70356-09-1) MS

¹H NMR	399.65 MHz
C₂₀ H₂₂ O₃	0.040 g : 0.5 ml CDCl₃
1-(p-tert-butylphenyl)-3-(p-methoxyphenyl)-1,3-propanedione

    Assign.     Shift(ppm)

      A            17.05
      B             7.969
      C             7.910
      D             7.493
      E             6.972
      F             6.779
      G             3.869
      J             1.352

     Hz     ppm     Int.

   6815.43  17.054     21
   3189.45   7.981     91
   3187.50   7.976     29
   3182.62   7.964     31
   3180.42   7.959     90
   3166.02   7.922     79
   3164.06   7.918     28
   3159.18   7.905     27
   3157.23   7.900     88
   2999.02   7.505     87
   2997.07   7.500     29
   2992.19   7.488     29
   2990.23   7.483     80
   2790.77   6.984     92
   2788.57   6.978     32
   2783.94   6.966     27
   2781.74   6.961     89
   2709.23   6.780    126
   1546.39   3.870    392
    540.77   1.354   1000

in CDCl3