2-ISOBUTOXYETHYL BENZOATE(5451-76-3) 13C NMR
Product Name2-ISOBUTOXYETHYL BENZOATE
CAS5451-76-3
Molecular FormulaC13H18O3
Molecular Weight222.28
InChIInChI=1S/C13H18O3/c1-2-3-9-15-10-11-16-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey NMBQBIACXMPEQB-UHFFFAOYSA-N
SmilesC(OC(=O)C1=CC=CC=C1)COCCCC
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MassMS-IW-3492 2-butoxyethyl benzoate C13H18O3 (Mass of molecular ion: 222)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 4.5 28.0 2.1 29.0 10.7 31.0 1.6 39.0 2.7 41.0 13.0 42.0 1.2 43.0 4.6 44.0 5.8 45.0 7.5 50.0 3.3 51.0 11.1 55.0 2.8 56.0 44.2 57.0 50.0 58.0 2.5 71.0 6.4 72.0 1.3 73.0 2.6 74.0 1.1 75.0 1.7 76.0 2.4 77.0 41.1 78.0 3.3 79.0 1.5 85.0 25.1 86.0 1.7 87.0 3.6 91.0 1.8 92.0 1.4 100.0 22.4 101.0 1.9 105.0 100.0 106.0 8.3 117.0 2.3 120.0 1.5 122.0 18.8 123.0 8.4 135.0 1.8 149.0 6.6 150.0 6.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H18 O3 0.05 ml : 0.5 ml CDCl3 2-butoxyethyl benzoate 
Assign. Shift(ppm)
A 8.066 B 7.538 C 7.423 D 4.467 E 3.758 F 3.520 G 1.577 J 1.378 K 0.911
Hz ppm Int.3228.39 8.079 354 3227.42 8.076 449 3226.32 8.073 267 3225.71 8.072 230 3223.51 8.066 63 3222.05 8.063 143 3220.21 8.058 462 3218.87 8.055 397 3022.09 7.562 53 3020.75 7.559 88 3020.02 7.557 72 3019.41 7.556 76 3018.68 7.554 57 3016.72 7.549 46 3015.26 7.545 79 3013.31 7.540 190 3012.57 7.539 171 3011.47 7.536 101 3009.03 7.530 37 3007.20 7.525 90 3005.86 7.522 144 3005.13 7.520 112 3004.52 7.518 98 3003.91 7.517 65 2973.75 7.441 298 2967.04 7.425 266 2965.82 7.422 391 2960.21 7.408 103 2958.50 7.403 181 2957.89 7.402 186 1790.77 4.481 334 1787.23 4.472 254 1785.89 4.469 376 1784.79 4.466 232 1781.13 4.457 368 1507.69 3.773 315 1504.03 3.764 235 1502.69 3.761 344 1501.10 3.757 246 1497.92 3.749 315 1413.33 3.537 303 1406.74 3.520 575 1400.15 3.504 310 646.00 1.617 65 639.16 1.600 181 632.20 1.582 240 629.88 1.577 165 624.27 1.563 219 621.22 1.555 56 617.68 1.546 109 570.19 1.427 49 562.74 1.409 155 557.13 1.395 119 555.18 1.390 227 549.80 1.376 139 547.49 1.370 238 542.36 1.358 90 540.16 1.352 157 535.03 1.339 37 532.96 1.334 54 371.46 0.930 550 364.14 0.912 1000 356.69 0.893 481
in CDCl3
liquid film
