3,5-DIISOPROPYLSALICYLIC ACID(2215-21-6) MS
Product Name3,5-DIISOPROPYLSALICYLIC ACID
CAS2215-21-6
Molecular FormulaC13H18O3
Molecular Weight222.28
InChIInChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)
InChIKey XUFUYOGWFZSHGE-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(C(C)C)=CC(C(C)C)=C1O
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MassMS-NW-9695 3,5-diisopropylsalicylic acid C13H18O3 (Mass of molecular ion: 222)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
39.0 1.4 41.0 2.4 43.0 1.5 51.0 1.3 53.0 1.2 55.0 2.2 65.0 2.0 77.0 3.9 78.0 1.2 79.0 2.6 80.0 1.6 87.0 5.3 89.0 1.5 91.0 9.8 92.0 1.2 93.0 1.7 96.0 2.4 103.0 2.8 105.0 5.9 107.0 1.7 115.0 7.1 116.0 2.7 117.0 6.2 118.0 2.3 119.0 2.8 121.0 1.1 127.0 1.3 128.0 3.8 129.0 1.5 131.0 2.9 132.0 1.3 133.0 3.9 134.0 1.1 143.0 4.4 144.0 1.0 145.0 2.7 146.0 3.2 147.0 3.0 148.0 5.9 158.0 1.4 159.0 1.3 160.0 2.9 161.0 71.0 162.0 9.4 163.0 2.2 173.0 2.0 175.0 3.8 176.0 63.1 177.0 8.8 178.0 1.0 187.0 10.0 188.0 2.5 189.0 95.0 190.0 12.8 191.0 1.3 203.0 9.1 204.0 100.0 205.0 16.1 206.0 2.0 207.0 18.2 208.0 2.6 221.0 1.1 222.0 69.7 223.0 10.3 224.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H18 O3 0.034 g : 0.5 ml CDCl3 3,5-diisopropylsalicylic acid 
Assign. Shift(ppm)
A 10.6 B 7.640 C 7.334 D 3.370 E 2.870 F 1.258 G 1.246
Hz ppm Int.4222.17 10.565 164 3055.03 7.645 124 3054.67 7.644 125 3052.65 7.639 134 2932.31 7.338 118 2929.93 7.332 117 1354.33 3.389 46 1347.37 3.372 63 1340.41 3.354 49 1154.50 2.889 45 1147.54 2.872 62 1140.76 2.855 47 506.46 1.268 878 501.69 1.256 1000 499.49 1.250 973 494.92 1.239 998
in CDCl3
KBr disc
nujol mull
