4-ETHYLHEPTANE(2216-32-2) MS
Product Name4-ETHYLHEPTANE
CAS2216-32-2
Molecular FormulaC9H20
Molecular Weight128.26
InChIInChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3
InChIKey XMROPFQWHHUFFS-UHFFFAOYSA-N
SmilesCCCC(CC)CCC
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MassMS-NW-3490 4-ethylheptane C9H20 (Mass of molecular ion: 128)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 11.1 29.0 12.9 39.0 7.1 40.0 1.1 41.0 25.1 42.0 6.8 43.0 100.0 44.0 3.5 53.0 1.8 54.0 1.0 55.0 13.0 56.0 11.2 57.0 82.7 58.0 3.7 69.0 6.2 70.0 4.3 71.0 3.4 84.0 25.6 85.0 37.7 86.0 2.4 98.0 17.2 99.0 7.5 128.0 1.3
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C9 H20 0.05 ml : 0.5 ml CDCl3 4-ethylheptane 
Assign. Shift(ppm)
A 1.28 B 1.26 C 1.24 D 1.21 E 0.880 F 0.832 90MHZ : HSP-03-380
Hz ppm Int.524.29 1.312 64 522.22 1.307 83 517.09 1.294 120 515.01 1.289 147 510.25 1.277 177 508.42 1.273 182 504.52 1.263 174 503.91 1.261 174 503.17 1.260 172 501.71 1.256 182 499.76 1.251 147 497.68 1.246 140 495.48 1.240 134 488.77 1.223 206 485.96 1.216 188 483.28 1.210 131 480.96 1.204 151 476.07 1.192 94 473.88 1.186 77 471.44 1.180 54 468.51 1.173 30 363.04 0.909 41 358.76 0.898 383 355.10 0.889 90 351.81 0.881 1000 344.60 0.863 578 342.16 0.857 65 340.09 0.851 264 333.01 0.834 602 328.98 0.824 44 325.68 0.815 266
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1H NMR 89.56 MHz C9 H20 0.04 ml : 0.5 ml CDCl3 4-ethylheptane Assign. Shift(ppm)
A 1.41 to 1.16 B 0.88 C 0.83 400MHZ : HSP-42-044
Hz ppm Int.124.25 1.388 59 122.88 1.373 72 120.50 1.346 102 116.00 1.296 208 109.94 1.228 1000 106.63 1.191 426 99.44 1.111 52 98.56 1.101 52 97.63 1.091 54 97.25 1.086 54 94.69 1.058 38 94.31 1.054 37 93.19 1.041 35 91.75 1.025 43 87.44 0.977 59 84.06 0.939 357 78.81 0.880 923 74.63 0.834 859 72.81 0.813 264 68.25 0.763 129 67.25 0.751 106 67.13 0.750 106
in CDCl3
liquid film
