4-(3-BUTENYLOXY)BENZOIC ACID 4'-CYANOPHENYL ESTER(114482-57-4) IR2
Product Name4-(3-BUTENYLOXY)BENZOIC ACID 4'-CYANOPHENYL ESTER
CAS114482-57-4
Molecular FormulaC18H15NO3
Molecular Weight293.32
InChIInChI=1S/C18H15NO3/c1-2-3-12-21-16-10-6-15(7-11-16)18(20)22-17-8-4-14(13-19)5-9-17/h2,4-11H,1,3,12H2
InChIKey XGRKLNHEYFRXFW-UHFFFAOYSA-N
SmilesC(OC1=CC=C(C#N)C=C1)(=O)C1=CC=C(OCCC=C)C=C1
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MassMS-IW-4874 p-cyanophenyl p-(3-butenyloxy)benzoate C18H15NO3 (Mass of molecular ion: 293)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
27.0 1.4 29.0 3.3 39.0 2.9 50.0 1.0 53.0 1.2 55.0 10.6 63.0 1.6 64.0 2.1 65.0 5.0 76.0 2.5 92.0 2.5 93.0 7.6 104.0 1.8 120.0 2.7 121.0 58.9 122.0 4.5 175.0 100.0 176.0 12.0 177.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C18 H15 N O3 0.039 g : 0.5 ml DMSO-d6 p-cyanophenyl p-(3-butenyloxy)benzoate 
Assign. Shift(ppm)
A 8.088 B 7.969 C 7.533 D 7.134 E 5.909 F 5.198 G 5.116 J 4.160 K 2.53
Hz ppm Int.3239.90 8.107 108 3237.15 8.100 864 3235.17 8.096 274 3230.13 8.083 290 3228.15 8.078 899 3225.40 8.071 107 3191.99 7.987 127 3189.39 7.981 906 3187.41 7.976 292 3182.68 7.964 328 3180.85 7.960 939 3178.10 7.953 134 3017.12 7.550 149 3014.68 7.544 1000 3012.54 7.538 301 3007.81 7.527 313 3005.98 7.522 860 3003.39 7.516 116 2858.58 7.153 118 2855.68 7.146 852 2853.85 7.141 268 2848.82 7.129 271 2846.83 7.124 811 2843.93 7.117 99 2382.81 5.963 67 2376.10 5.946 147 2372.59 5.937 78 2369.54 5.930 77 2365.88 5.920 222 2359.01 5.903 225 2355.35 5.894 88 2352.29 5.886 88 2348.63 5.877 177 2342.07 5.861 83 2088.47 5.226 113 2086.94 5.222 276 2085.27 5.218 264 2083.59 5.214 116 2071.23 5.183 102 2069.70 5.179 247 2068.02 5.175 235 2066.35 5.171 103 2052.00 5.135 134 2050.78 5.132 260 2049.87 5.130 221 2048.80 5.127 225 2047.73 5.124 114 2041.63 5.109 128 2040.41 5.106 246 2039.64 5.104 209 2038.42 5.101 215 2037.51 5.099 109 1669.16 4.177 427 1662.60 4.161 895 1655.88 4.144 441 1022.03 2.558 150 1020.81 2.555 111 1016.69 2.544 285 1015.47 2.541 429 1014.25 2.538 288 1008.91 2.525 511 1002.20 2.508 238
in DMSO-d6
KBr disc
nujol mull
