Butyl hexanoate(626-82-4) 13C NMR
Product NameButyl hexanoate
CAS626-82-4
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChIKey RPRPDTXKGSIXMD-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CCCCC
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MassMS-NW-0908 butyl hexanoate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 290 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.2 27.0 19.7 28.0 7.4 29.0 39.5 30.0 1.0 31.0 2.1 39.0 10.4 40.0 1.9 41.0 45.0 42.0 8.0 43.0 60.3 44.0 2.0 45.0 2.8 53.0 1.5 55.0 17.2 56.0 100.0 57.0 31.0 58.0 1.3 59.0 1.0 60.0 28.8 61.0 9.1 69.0 4.4 70.0 3.3 71.0 29.1 72.0 1.7 73.0 18.7 74.0 2.5 75.0 2.5 83.0 1.5 86.0 1.0 87.0 10.1 88.0 1.2 89.0 5.2 97.0 1.3 98.0 1.0 99.0 78.2 100.0 5.3 101.0 2.9 116.0 6.6 117.0 56.9 118.0 3.9 129.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H20 O2 0.04 ml : 0.5 ml CDCl3 butyl hexanoate 
Assign. Shift(ppm)
A 4.071 B 2.282 C 1.63 to 1.53 D 1.43 E 1.38 to 1.25 F 0.94 G 0.90
Hz ppm Int.371.06 4.144 272 364.63 4.072 737 358.13 3.999 376 213.13 2.380 147 212.00 2.368 155 205.44 2.294 415 198.38 2.216 308 197.75 2.209 339 153.50 1.714 163 153.00 1.709 157 151.63 1.694 193 149.25 1.667 156 148.63 1.660 130 146.94 1.641 178 145.00 1.620 314 142.75 1.594 224 138.75 1.550 326 137.06 1.531 293 133.38 1.490 287 132.00 1.474 248 129.19 1.443 187 128.63 1.437 176 127.44 1.423 243 125.69 1.404 252 122.75 1.371 469 120.06 1.341 374 119.63 1.336 370 118.94 1.329 424 117.13 1.308 321 115.75 1.293 427 112.56 1.257 323 111.44 1.245 225 109.81 1.227 130 108.81 1.215 164 106.00 1.184 96 91.25 1.019 241 90.19 1.008 412 89.50 1.000 398 87.88 0.982 219 86.75 0.969 272 85.81 0.959 313 83.75 0.936 1000 82.06 0.917 427 81.50 0.911 431 80.31 0.897 875 77.69 0.868 238 76.19 0.851 248 74.25 0.830 247
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
