ACETIC ACID 2-ACETOXY-4-TERT-BUTYLPHENYL ESTER(80869-94-9) IR1
Product NameACETIC ACID 2-ACETOXY-4-TERT-BUTYLPHENYL ESTER
CAS80869-94-9
Molecular FormulaC14H18O4
Molecular Weight250.29032
InChIInChI=1S/C14H18O4/c1-9(15)17-12-7-6-11(14(3,4)5)8-13(12)18-10(2)16/h6-8H,1-5H3
InChIKey NBDHUKNVZPIOEW-UHFFFAOYSA-N
SmilesC(OC1=CC=C(C(C)(C)C)C=C1OC(C)=O)(=O)C
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MassMS-IW-3531 4-tert-butyl-o-phenylene diacetate C14H18O4 (Mass of molecular ion: 250)
Source Temperature: 130 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 1.0 39.0 1.4 41.0 3.1 43.0 18.0 51.0 1.2 53.0 1.0 55.0 1.5 65.0 1.3 77.0 3.1 79.0 2.4 91.0 1.9 93.0 1.8 105.0 1.9 107.0 2.5 111.0 1.3 119.0 1.2 122.0 1.3 123.0 5.0 133.0 1.0 135.0 1.7 137.0 1.1 150.0 3.8 151.0 92.3 152.0 9.2 165.0 2.9 166.0 100.0 167.0 11.0 193.0 2.7 207.0 1.1 208.0 16.9 209.0 2.3 250.0 9.8 251.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H18 O4 0.048 g : 0.5 ml CDCl3 4-tert-butyl-o-phenylene diacetate 
Assign. Shift(ppm)
A 7.254 B 7.154 C 7.099 D *1 2.281 E *1 2.267 F 1.303
Hz ppm Int.2905.03 7.269 40 2902.71 7.264 45 2896.61 7.248 52 2894.29 7.243 59 2860.35 7.158 86 2858.28 7.152 77 2841.06 7.109 92 2832.52 7.088 72 911.62 2.282 548 906.01 2.268 505 903.93 2.262 47 520.87 1.304 1000
in CDCl3
KBr disc
nujol mull
