N-PROPYL 2-ETHYLHEXANOATE(172354-89-1) MS
Product NameN-PROPYL 2-ETHYLHEXANOATE
CAS172354-89-1
Molecular FormulaC11H22O2
Molecular Weight186.29
InChIInChI=1S/C11H22O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h10H,4-9H2,1-3H3
InChIKey IHIQOKFJGANDOX-UHFFFAOYSA-N
SmilesC(OCCC)(=O)C(CC)CCCC
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MassMS-IW-3581 propyl 2-ethylhexanoate C11H22O2 (Mass of molecular ion: 186)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 21.8 28.0 3.8 29.0 22.3 31.0 2.3 39.0 11.5 40.0 2.3 41.0 52.5 42.0 15.2 43.0 74.6 44.0 2.7 45.0 4.8 53.0 2.8 54.0 1.4 55.0 32.1 56.0 10.0 57.0 100.0 58.0 7.0 59.0 5.8 60.0 1.0 67.0 1.5 68.0 1.1 69.0 9.6 70.0 11.2 71.0 4.2 73.0 54.6 74.0 3.2 83.0 4.0 85.0 2.4 87.0 24.6 88.0 94.0 89.0 34.1 90.0 1.8 97.0 4.3 98.0 4.2 99.0 31.9 100.0 2.9 101.0 22.1 102.0 2.0 103.0 2.9 115.0 30.4 116.0 9.7 117.0 4.9 127.0 57.9 128.0 5.2 129.0 7.0 130.0 69.5 131.0 5.5 143.0 5.1 144.0 4.3 145.0 89.4 146.0 8.3 157.0 3.2 158.0 14.7 159.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H22 O2 0.05 ml : 0.5 ml CDCl3 propyl 2-ethylhexanoate 
Assign. Shift(ppm)
A 4.046 B 2.261 C 1.65 D *1 1.65 to 1.59 E *1 1.51 F *1 1.45 G 1.31 to 1.25 J 0.951 K 0.894 L 0.885
Hz ppm Int.1623.78 4.064 404 1617.19 4.047 739 1610.47 4.030 413 918.33 2.298 32 912.84 2.285 68 909.42 2.276 70 907.59 2.271 46 904.05 2.263 134 900.51 2.254 48 898.68 2.249 76 895.14 2.240 76 889.77 2.227 39 680.30 1.703 46 673.46 1.686 125 672.73 1.684 162 666.14 1.667 325 665.41 1.665 191 663.94 1.662 80 662.84 1.659 63 658.69 1.649 331 656.49 1.643 94 655.15 1.640 90 654.05 1.637 67 651.98 1.632 199 651.37 1.630 155 650.39 1.628 120 649.29 1.625 104 647.83 1.621 97 644.65 1.614 83 642.94 1.609 118 641.60 1.606 140 638.92 1.599 50 634.28 1.588 117 632.57 1.583 65 626.83 1.569 40 625.61 1.566 39 623.90 1.562 31 616.33 1.543 75 610.96 1.529 80 608.89 1.524 83 603.39 1.510 96 601.56 1.506 42 597.53 1.496 75 595.34 1.490 60 592.29 1.483 46 589.84 1.476 102 588.01 1.472 36 584.35 1.463 85 582.28 1.457 63 578.86 1.449 35 576.66 1.443 59 575.44 1.440 40 569.70 1.426 35 568.73 1.424 38 537.48 1.345 37 531.74 1.331 69 528.93 1.324 63 525.63 1.316 104 521.36 1.305 73 520.26 1.302 81 518.80 1.299 125 516.60 1.293 83 514.65 1.288 113 512.33 1.282 179 509.52 1.275 142 506.35 1.267 150 502.81 1.259 79 500.73 1.253 109 499.63 1.251 116 493.77 1.236 55 492.19 1.232 82 489.87 1.226 47 387.57 0.970 572 384.40 0.962 32 380.13 0.952 1000 375.73 0.941 39 372.68 0.933 516 369.14 0.924 32 368.04 0.921 30 364.50 0.913 496 360.60 0.903 339 357.06 0.894 919 353.64 0.885 651 349.61 0.875 453 346.44 0.867 364
in CDCl3
liquid film
