Hexyl propionate(2445-76-3) IR1
Product NameHexyl propionate
CAS2445-76-3
Molecular FormulaC9H18O2
Molecular Weight158.24
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
InChIKey GOKKOFHHJFGZHW-UHFFFAOYSA-N
SmilesC(OCCCCCC)(=O)CC
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MassMS-NW-5861 hexyl propionate C9H18O2 (Mass of molecular ion: 158)
Source Temperature: 270 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.2 27.0 12.6 28.0 4.9 29.0 40.0 30.0 1.1 31.0 2.3 39.0 4.9 40.0 1.0 41.0 17.4 42.0 17.9 43.0 39.5 44.0 1.4 54.0 1.7 55.0 21.6 56.0 44.5 57.0 100.0 58.0 3.6 67.0 1.0 69.0 15.1 70.0 2.1 71.0 1.7 72.0 2.1 74.0 2.0 75.0 39.9 76.0 1.4 83.0 4.4 84.0 24.0 85.0 3.4 87.0 6.2 99.0 2.0 101.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H18 O2 0.04 ml : 0.5 ml CDCl3 hexyl propionate 
Assign. Shift(ppm)
A 4.07 B 2.32 C 1.62 D 1.52 to 1.09 E 1.15 F 0.90
Hz ppm Int.370.69 4.140 164 364.19 4.067 415 357.69 3.994 234 219.69 2.453 79 218.94 2.445 73 211.56 2.363 313 204.00 2.278 360 197.00 2.200 124 151.69 1.694 62 150.44 1.680 52 149.88 1.674 49 148.75 1.661 53 145.06 1.620 98 142.19 1.588 65 139.50 1.558 85 138.56 1.548 79 138.25 1.544 80 137.94 1.541 81 137.38 1.534 78 136.19 1.521 56 135.81 1.517 53 135.50 1.513 54 134.94 1.507 54 134.50 1.502 56 133.00 1.486 67 132.69 1.482 66 131.81 1.472 63 131.13 1.465 60 127.25 1.421 107 124.81 1.394 133 119.31 1.333 369 118.13 1.320 383 116.88 1.306 396 115.31 1.288 365 109.38 1.222 504 106.06 1.185 57 105.69 1.181 51 104.81 1.171 54 104.25 1.165 67 102.06 1.140 1000 101.63 1.135 624 99.63 1.113 46 94.31 1.054 323 85.50 0.955 137 83.50 0.933 117 82.94 0.927 119 82.38 0.920 116 79.94 0.893 414 73.88 0.825 84
in CDCl3
liquid film
4880 A,200 M,liquid
