Avobenzone(70356-09-1) IR1
Product NameAvobenzone
CAS70356-09-1
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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MassMS2009-03966CW 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
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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
KBr disc
nujol mull
