HEXYL ISOVALERATE STANDARD FOR GC(10032-13-0) 13C NMR
Product NameHEXYL ISOVALERATE STANDARD FOR GC
CAS10032-13-0
Molecular FormulaC11H22O2
Molecular Weight186.29
InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
InChIKey RSDDTPVXLMVLQE-UHFFFAOYSA-N
SmilesC(OCCCCCC)(=O)CC(C)C
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MassMS2016-05339CW hexyl isovalerate C11H22O2 (Mass of molecular ion: 186)
Source Temperature: 240 °C Sample Temperature: 20 °C Direct, 70 eV
17.0 8.6 18.0 35.7 27.0 6.8 28.0 6.9 29.0 10.8 32.0 1.5 39.0 7.4 41.0 30.2 42.0 12.6 43.0 43.1 44.0 4.8 55.0 20.1 56.0 47.9 57.0 54.3 58.0 2.3 59.0 3.6 60.0 10.9 61.0 19.2 69.0 23.6 83.0 3.7 84.0 56.6 85.0 100.0 86.0 5.9 87.0 19.8 102.0 7.0 103.0 99.2 104.0 5.7 115.0 3.2 129.0 3.4
90 MHz in CDCl3
in CDCl3
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1H NMR 89.56 MHz C11 H22 O2 0.04 ml : 0.5 ml CDCl3 hexyl isovalerate 
Assign. Shift(ppm)
A 4.058 B 2.18 C 2.00 D 1.62 E 1.42 to 1.24 F 0.96 G 0.92 THE SHIFT VALUES WERE OBTAINED AT 400MHZ.
Hz ppm Int.370.38 4.136 154 363.94 4.064 389 357.50 3.992 217 200.44 2.239 38 196.63 2.196 156 194.94 2.177 346 192.88 2.154 392 188.38 2.104 75 186.69 2.085 74 181.56 2.028 51 151.50 1.692 73 145.06 1.620 115 139.13 1.554 98 138.31 1.545 98 134.06 1.497 77 133.94 1.496 77 132.75 1.483 79 131.69 1.471 77 118.44 1.323 425 116.88 1.306 434 115.56 1.291 405 107.75 1.204 89 104.19 1.164 52 100.56 1.123 55 96.38 1.077 61 93.69 1.047 59 93.56 1.045 59 88.88 0.993 1000 87.38 0.976 538 85.56 0.956 506 82.38 0.920 930 79.94 0.893 459 74.00 0.827 108
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in CDCl3
liquid film
4880 A,200 M,liquid
