3-ETHYLPENTANE(617-78-7) IR1
Product Name3-ETHYLPENTANE
CAS617-78-7
Molecular FormulaC7H16
Molecular Weight100.2
InChIInChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3
InChIKey AORMDLNPRGXHHL-UHFFFAOYSA-N
SmilesCCC(CC)CC
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MassMS-NW-3793 3-ethylpentane C7H16 (Mass of molecular ion: 100)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 9.9 29.0 14.3 39.0 6.4 41.0 16.1 42.0 6.8 43.0 100.0 44.0 3.5 53.0 1.4 55.0 14.9 56.0 3.6 57.0 4.5 70.0 48.4 71.0 50.6 72.0 2.8 100.0 1.7
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H16 0.05 ml : 0.5 ml CDCl3 3-ethylpentane 
Assign. Shift(ppm)
A 1.278 B 1.086 C 0.837 90MHZ : HSP-03-640
Hz ppm Int.526.00 1.317 113 525.39 1.315 111 519.41 1.300 217 518.19 1.297 335 511.84 1.281 442 510.62 1.278 438 504.39 1.263 415 503.30 1.260 289 499.39 1.250 33 497.44 1.245 158 496.83 1.244 163 446.53 1.118 42 440.31 1.102 77 434.20 1.087 87 427.98 1.071 59 352.05 0.881 33 342.16 0.857 648 334.59 0.838 1000 329.71 0.825 76 327.03 0.819 640
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1H NMR 89.56 MHz C7 H16 0.04 ml : 0.5 ml CDCl3 3-ethylpentane Assign. Shift(ppm)
A 1.43 to 1.09 B 0.843 400MHZ. : HSP-41-875
Hz ppm Int.128.25 1.433 40 124.75 1.393 47 123.06 1.375 76 122.25 1.366 68 121.00 1.352 80 118.75 1.326 55 116.13 1.297 218 113.88 1.272 119 111.50 1.245 92 109.31 1.221 238 106.00 1.184 73 103.75 1.159 146 102.25 1.142 103 95.31 1.065 33 80.69 0.901 398 77.19 0.862 55 75.06 0.839 1000 68.63 0.767 147 67.44 0.754 194 65.31 0.730 83
in CDCl3
liquid film
