BUTYL CAPRYLATE(589-75-3) MS
Product NameBUTYL CAPRYLATE
CAS589-75-3
Molecular FormulaC12H24O2
Molecular Weight200.32
InChIInChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
InChIKey PSXNDMJWRZYVTM-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CCCCCCC
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MassMS-NW-0912 butyl octanoate C12H24O2 (Mass of molecular ion: 200)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 11.8 28.0 4.7 29.0 28.0 31.0 1.6 39.0 7.7 40.0 1.6 41.0 39.9 42.0 7.6 43.0 24.6 45.0 1.6 53.0 1.7 54.0 1.4 55.0 20.5 56.0 100.0 57.0 73.6 58.0 3.2 59.0 1.5 60.0 28.7 61.0 10.8 67.0 2.4 69.0 4.7 70.0 1.4 71.0 1.3 73.0 19.9 74.0 2.3 82.0 1.7 83.0 5.0 84.0 3.5 85.0 2.1 87.0 6.1 89.0 4.9 97.0 2.3 98.0 2.8 101.0 10.5 103.0 2.4 109.0 2.2 115.0 3.0 116.0 5.3 125.0 1.1 127.0 45.7 128.0 4.2 129.0 2.9 144.0 4.3 145.0 46.1 146.0 4.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H24 O2 0.04 ml : 0.5 ml CDCl3 butyl octanoate 
Assign. Shift(ppm)
A 4.069 B 2.28 C 1.62 to 1.51 D 1.42 E 1.29 F 0.93 G 0.88
Hz ppm Int.371.00 4.143 243 364.56 4.071 647 358.13 3.999 326 213.06 2.379 128 212.00 2.368 125 205.38 2.294 340 198.38 2.216 262 197.75 2.209 288 151.31 1.690 154 149.31 1.668 138 147.50 1.647 125 144.81 1.617 262 142.75 1.594 215 139.06 1.553 258 138.44 1.546 260 137.06 1.531 243 133.25 1.488 250 131.94 1.474 189 129.06 1.442 152 127.38 1.423 206 125.63 1.403 226 124.38 1.389 155 121.88 1.361 306 118.81 1.327 476 115.56 1.291 1000 107.63 1.202 148 106.00 1.184 143 91.13 1.018 203 90.00 1.005 351 89.44 0.999 336 83.69 0.935 930 82.13 0.918 374 78.88 0.881 668 76.13 0.851 269 74.19 0.829 160 73.00 0.816 149
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
