isobutyl 2-ethylhexanoate(7434-89-1) IR1
Product Nameisobutyl 2-ethylhexanoate
CAS7434-89-1
Molecular FormulaC12H24O2
Molecular Weight200.32
InChIInChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3
InChIKey FPBZIVPZCGICNQ-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)C(CC)CCCC
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MassMS-IW-3552 isobutyl 2-ethylhexanoate C12H24O2 (Mass of molecular ion: 200)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 9.4 28.0 2.1 29.0 22.7 39.0 7.3 40.0 1.4 41.0 38.6 42.0 5.4 43.0 25.2 45.0 2.0 53.0 1.8 55.0 20.4 56.0 52.4 57.0 100.0 58.0 7.2 59.0 1.5 69.0 4.9 70.0 5.8 71.0 2.4 73.0 20.5 74.0 1.3 83.0 2.1 85.0 1.3 87.0 12.9 88.0 64.4 89.0 10.0 97.0 2.4 98.0 2.4 99.0 30.0 100.0 2.4 101.0 12.6 102.0 1.0 103.0 1.4 114.0 1.4 115.0 9.3 116.0 12.2 117.0 3.2 127.0 63.7 128.0 5.8 129.0 2.2 130.0 1.0 143.0 1.0 144.0 21.6 145.0 70.4 146.0 6.4 172.0 3.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H24 O2 0.05 ml : 0.5 ml CDCl3 isobutyl 2-ethylhexanoate 
Assign. Shift(ppm)
A 3.866 B 2.273 C 1.938 D *1 1.64 E *2 1.59 F *1 1.52 G *2 1.46 J 1.33 to 1.25 K 0.942 L 0.896 M 0.885
Hz ppm Int.1548.58 3.875 459 1541.99 3.859 464 917.97 2.297 44 914.43 2.289 44 912.60 2.284 31 909.06 2.275 85 905.64 2.267 31 903.69 2.262 50 900.27 2.253 49 787.96 1.972 51 781.25 1.955 83 774.54 1.939 104 767.94 1.922 86 761.23 1.905 46 666.50 1.668 34 659.06 1.650 45 657.96 1.647 52 656.37 1.643 33 652.95 1.634 62 651.73 1.631 62 650.39 1.628 57 645.51 1.616 71 644.17 1.612 84 636.84 1.594 75 634.77 1.589 42 618.65 1.548 47 613.16 1.535 51 611.21 1.530 53 605.71 1.516 61 599.85 1.501 44 597.78 1.496 40 594.97 1.489 30 592.29 1.483 67 586.91 1.469 56 584.72 1.464 44 579.22 1.450 40 532.35 1.333 52 529.79 1.326 42 526.12 1.317 68 525.15 1.315 65 522.34 1.307 49 519.17 1.300 85 517.21 1.295 58 515.50 1.290 76 513.06 1.284 111 510.13 1.277 96 507.45 1.270 105 505.49 1.265 80 502.81 1.259 74 501.83 1.256 74 500.85 1.254 75 499.88 1.251 80 495.85 1.241 38 495.00 1.239 39 493.29 1.235 50 491.09 1.229 33 380.00 0.951 1000 373.29 0.935 948 368.16 0.922 39 365.72 0.916 302 360.60 0.903 226 358.28 0.897 568 355.96 0.891 118 353.64 0.885 410 350.83 0.878 306 346.31 0.867 236
in CDCl3
liquid film
