BENZOIC ACID 2-ETHYLHEXYL ESTER(5444-75-7) MS
Product NameBENZOIC ACID 2-ETHYLHEXYL ESTER
CAS5444-75-7
Molecular FormulaC15H22O2
Molecular Weight234.33
InChIInChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChIKey UADWUILHKRXHMM-UHFFFAOYSA-N
SmilesC(OCC(CC)CCCC)(=O)C1=CC=CC=C1
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MassMS-IW-3522 2-ethylhexyl benzoate C15H22O2 (Mass of molecular ion: 234)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.4 29.0 5.8 39.0 2.7 41.0 11.5 42.0 3.7 43.0 6.5 50.0 1.6 51.0 7.3 53.0 1.0 54.0 1.1 55.0 13.9 56.0 11.2 57.0 10.9 68.0 1.1 69.0 6.3 70.0 70.1 71.0 8.2 76.0 1.7 77.0 35.0 78.0 2.8 79.0 1.9 82.0 2.6 83.0 17.1 84.0 9.5 91.0 1.2 92.0 1.5 97.0 1.3 105.0 100.0 106.0 8.6 112.0 45.8 113.0 4.2 122.0 2.3 123.0 18.7 124.0 1.4 135.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C15 H22 O2 0.05 ml : 0.5 ml CDCl3 2-ethylhexyl benzoate 
Assign. Shift(ppm)
A 8.050 B 7.530 C 7.427 D *1 4.257 E *1 4.238 F 1.716 G *2 1.48 J *2 1.45 K 1.40 L 1.33 M 0.949 N 0.91
Hz ppm Int.3223.51 8.066 56 3221.80 8.062 336 3221.19 8.061 283 3220.46 8.059 416 3219.24 8.056 173 3215.45 8.046 122 3213.38 8.041 449 3212.04 8.038 407 3019.65 7.556 54 3018.31 7.553 105 3016.97 7.550 63 3013.06 7.540 72 3010.99 7.535 230 3009.03 7.530 90 3004.88 7.519 115 3003.54 7.516 208 3002.20 7.513 112 2976.93 7.449 69 2975.71 7.446 258 2975.22 7.445 305 2973.75 7.441 142 2968.51 7.428 240 2967.41 7.426 423 2966.06 7.422 143 2961.67 7.411 91 2960.08 7.407 222 2959.35 7.405 151 2958.50 7.403 71 1713.50 4.288 64 1707.89 4.274 71 1702.51 4.261 351 1698.61 4.251 362 1696.90 4.246 371 1692.75 4.236 346 1687.74 4.224 72 1681.88 4.209 70 698.97 1.749 30 692.87 1.734 78 686.77 1.719 114 680.66 1.704 98 674.68 1.689 48 600.59 1.503 52 596.80 1.494 46 593.02 1.484 136 589.36 1.475 133 586.55 1.468 139 585.45 1.465 153 582.89 1.459 155 582.03 1.457 154 578.98 1.449 135 575.56 1.441 160 571.53 1.431 77 568.24 1.422 107 566.53 1.418 86 563.23 1.410 122 561.04 1.404 120 558.72 1.399 127 556.64 1.393 147 554.44 1.388 110 551.64 1.381 95 550.29 1.377 125 548.10 1.372 76 540.04 1.352 202 537.11 1.344 205 534.18 1.337 249 533.20 1.335 258 531.74 1.331 232 531.01 1.329 226 528.69 1.323 270 525.76 1.316 202 521.73 1.306 95 518.43 1.298 66 386.72 0.968 529 379.27 0.950 1000 371.83 0.931 491 368.53 0.923 244 366.82 0.918 151 361.69 0.906 526 357.18 0.894 160 355.83 0.891 136 354.37 0.887 216
in CDCl3
liquid film
