Hexyl butyrate(2639-63-6) Raman
Product NameHexyl butyrate
CAS2639-63-6
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKey XAPCMTMQBXLDBB-UHFFFAOYSA-N
SmilesC(OCCCCCC)(=O)CCC
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MassMS2015-05127CW hexyl butyrate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 12.7 28.0 2.5 29.0 7.7 39.0 8.0 40.0 1.8 41.0 32.9 42.0 14.4 43.0 80.8 44.0 2.7 45.0 1.0 53.0 1.6 54.0 2.2 55.0 25.1 56.0 44.5 57.0 6.1 60.0 5.5 61.0 3.6 67.0 1.3 69.0 24.1 70.0 2.5 71.0 100.0 72.0 4.4 73.0 6.1 83.0 5.1 84.0 44.3 85.0 8.1 86.0 2.6 87.0 1.0 88.0 6.4 89.0 85.2 90.0 4.4 99.0 2.4 101.0 6.3 115.0 1.3 129.0 3.5
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C10 H20 O2 0.04 ml : 0.5 ml CDCl3 hexyl butyrate 
Assign. Shift(ppm)
A 4.06 B 2.27 C 1.70 D 1.66 E 1.51 to 1.14 F 0.95 G 0.89
Hz ppm Int.370.44 4.137 181 363.94 4.064 495 357.44 3.992 270 212.13 2.369 139 211.06 2.357 153 204.06 2.279 327 197.44 2.205 266 196.69 2.197 266 159.88 1.786 92 159.00 1.776 123 153.13 1.710 147 152.00 1.698 288 151.00 1.687 177 145.00 1.620 258 144.31 1.612 238 143.75 1.606 269 139.25 1.555 111 138.44 1.546 128 137.13 1.532 212 130.13 1.453 100 127.50 1.424 98 126.94 1.418 97 126.00 1.407 101 124.81 1.394 125 124.00 1.385 131 119.25 1.332 373 117.81 1.316 389 116.69 1.303 408 115.13 1.286 388 110.25 1.232 123 108.31 1.210 75 91.88 1.026 429 84.94 0.949 1000 84.31 0.942 596 79.81 0.892 491 78.19 0.874 279 77.31 0.864 367 76.31 0.853 228 74.06 0.827 111 72.50 0.810 95
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1H NMR 399.65 MHz C10 H20 O2 0.05 ml : 0.5 ml CDCl3 hexyl butyrate Assign. Shift(ppm)
A 4.066 B 2.280 C 1.655 D 1.620 E 1.33 F 0.950 G 0.893
Hz ppm Int.1631.84 4.084 315 1625.12 4.067 597 1618.29 4.050 319 918.70 2.299 329 911.38 2.281 577 907.23 2.271 30 903.93 2.262 360 680.66 1.704 51 673.22 1.685 213 665.77 1.666 379 658.33 1.648 390 655.15 1.640 146 650.88 1.629 263 648.32 1.623 186 643.55 1.611 108 640.38 1.603 162 633.54 1.586 65 554.44 1.388 35 547.73 1.371 96 544.43 1.363 82 541.63 1.356 121 539.79 1.351 137 538.45 1.348 144 536.62 1.343 138 531.86 1.331 203 530.88 1.329 202 527.22 1.320 314 526.37 1.318 320 523.68 1.311 425 521.12 1.304 275 517.33 1.295 158 515.87 1.291 139 512.45 1.283 84 387.33 0.970 562 379.88 0.951 1000 372.44 0.932 512 363.89 0.911 220 357.06 0.894 624 350.10 0.877 236
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
