FEMA 2079(638-25-5) MS
Molecular FormulaC13H26O2
Molecular Weight214.34
InChIInChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
InChIKey GJWGZSBNFSBUPX-UHFFFAOYSA-N
SmilesC(OCCCCC)(=O)CCCCCCC
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MassMS-NW-6362 pentyl octanoate C13H26O2 (Mass of molecular ion: 214)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.9 27.0 11.9 28.0 2.6 29.0 21.0 31.0 1.0 39.0 7.0 40.0 1.7 41.0 33.0 42.0 23.1 43.0 57.9 44.0 2.1 45.0 1.6 53.0 2.0 54.0 1.5 55.0 29.4 56.0 4.6 57.0 46.9 58.0 2.4 59.0 1.6 60.0 18.3 61.0 15.3 67.0 3.2 68.0 1.9 69.0 9.4 70.0 100.0 71.0 19.3 72.0 1.1 73.0 16.7 74.0 2.2 82.0 1.9 83.0 5.0 84.0 4.2 85.0 2.8 87.0 6.9 89.0 5.6 97.0 2.7 98.0 3.2 101.0 9.4 102.0 3.0 103.0 2.8 109.0 2.6 115.0 5.9 125.0 1.5 127.0 49.7 128.0 4.7 129.0 1.0 130.0 4.7 143.0 2.0 144.0 6.9 145.0 65.7 146.0 6.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H26 O2 0.04 ml : 0.5 ml CDCl3 pentyl octanoate 
Assign. Shift(ppm)
A 4.061 B 2.292 C 1.63 D 1.35 to 1.280 E 0.908 F 0.881
Hz ppm Int.1629.64 4.078 479 1622.92 4.061 928 1616.09 4.044 453 923.46 2.311 426 916.02 2.293 649 911.99 2.282 34 911.62 2.282 34 908.33 2.273 461 663.33 1.660 95 662.72 1.659 95 661.38 1.655 93 656.37 1.643 260 655.27 1.640 245 651.73 1.631 208 649.54 1.626 363 647.58 1.621 316 645.26 1.615 194 642.46 1.608 253 640.38 1.603 197 635.62 1.591 88 632.93 1.584 57 558.11 1.397 32 554.69 1.388 44 551.27 1.380 59 546.88 1.369 103 546.26 1.367 108 542.24 1.357 203 539.67 1.351 561 538.21 1.347 277 535.89 1.341 447 534.18 1.337 375 532.35 1.333 757 529.17 1.325 454 525.15 1.315 486 521.85 1.306 577 517.82 1.296 503 516.11 1.292 584 513.18 1.285 407 511.60 1.281 426 506.47 1.268 279 499.02 1.249 55 379.39 0.950 34 375.61 0.940 49 373.29 0.935 85 371.83 0.931 100 370.00 0.926 359 367.55 0.920 202 365.11 0.914 320 362.92 0.909 983 358.76 0.898 388 355.83 0.891 428 352.05 0.881 1000 344.97 0.864 309
in CDCl3
liquid film
4880 A,200 M,liquid
