4-(3-BUTENYLOXY)BENZOIC ACID(115595-27-2) IR2
Product Name4-(3-BUTENYLOXY)BENZOIC ACID
CAS115595-27-2
Molecular FormulaC11H12O3
Molecular Weight192.21
InChIInChI=1S/C11H12O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,4-7H,1,3,8H2,(H,12,13)
InChIKey QXZIOUAINSTHGI-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(OCCC=C)C=C1
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MassMS-IW-4886 p-(3-butenyloxy)benzoic acid C11H12O3 (Mass of molecular ion: 192)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 4.9 27.0 8.5 28.0 1.8 29.0 19.6 38.0 1.4 39.0 15.3 41.0 1.3 50.0 3.0 51.0 3.4 53.0 9.3 54.0 10.2 55.0 100.0 56.0 6.5 63.0 3.1 64.0 1.7 65.0 17.5 66.0 1.6 74.0 1.0 75.0 2.4 76.0 2.4 77.0 2.7 79.0 4.4 81.0 2.1 91.0 1.5 92.0 1.2 93.0 7.9 95.0 1.2 103.0 1.1 104.0 1.0 105.0 1.2 110.0 1.6 119.0 5.6 120.0 1.0 121.0 66.1 122.0 5.3 123.0 2.7 138.0 56.8 139.0 4.5 147.0 2.1 151.0 19.7 152.0 1.8 164.0 67.2 165.0 6.6 175.0 2.4 192.0 70.5 193.0 10.2 194.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H12 O3 0.038 g : 0.5 ml DMSO-d6 p-(3-butenyloxy)benzoic acid 
Assign. Shift(ppm)
A 12.6 B 7.905 C 7.019 D 5.895 E 5.185 F 5.101 G 4.097 J 2.506
Hz ppm Int.5051.70 12.641 162 3167.01 7.925 112 3164.23 7.918 937 3162.10 7.913 280 3159.96 7.907 56 3157.40 7.901 298 3155.26 7.896 1000 3152.48 7.889 114 2812.30 7.037 115 2809.52 7.030 920 2807.38 7.025 274 2802.68 7.013 266 2800.54 7.008 872 2797.77 7.001 101 2377.24 5.949 75 2370.61 5.932 167 2366.98 5.923 86 2363.99 5.916 83 2360.14 5.906 231 2353.30 5.889 239 2349.67 5.880 95 2346.68 5.872 96 2343.05 5.863 201 2336.42 5.847 93 2082.99 5.213 123 2081.50 5.209 271 2079.36 5.203 301 2077.86 5.200 131 2065.68 5.169 107 2064.19 5.165 256 2062.26 5.161 255 2060.56 5.156 116 2046.24 5.121 134 2044.96 5.117 283 2043.89 5.115 206 2042.82 5.112 237 2041.75 5.109 120 2035.98 5.095 126 2034.70 5.092 265 2033.63 5.089 195 2032.56 5.086 231 2031.49 5.084 114 1644.30 4.115 465 1637.67 4.098 983 1631.05 4.082 486 1012.44 2.534 149 1011.37 2.531 209 1006.24 2.518 334 1004.96 2.515 490 1003.46 2.511 294 999.61 2.502 285 998.33 2.499 434 996.84 2.495 275 992.99 2.485 104 991.71 2.482 147 990.21 2.478 91
in DMSO-d6
KBr disc
nujol mull
