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3-Ethyl-4-methylheptane.(52896-91-0) MS
Product Name3-Ethyl-4-methylheptane.
CAS52896-91-0
Molecular FormulaC10H22
Molecular Weight142.28168
InChIInChI=1S/C10H22/c1-5-8-9(4)10(6-2)7-3/h9-10H,5-8H2,1-4H3
InChIKey JZBKRUIGSVOOIC-UHFFFAOYSA-N
SmilesCCC(CC)C(C)CCC
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MassMS-IW-5293 3-ethyl-4-methylheptane C10H22 (Mass of molecular ion: 142)
Source Temperature: 190 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 10.3 28.0 1.5 29.0 18.0 39.0 8.1 40.0 1.3 41.0 31.1 42.0 19.1 43.0 92.9 44.0 4.1 53.0 2.9 54.0 1.0 55.0 36.6 56.0 4.8 57.0 63.3 58.0 2.8 67.0 1.3 69.0 6.3 70.0 100.0 71.0 78.9 72.0 4.2 83.0 1.0 84.0 2.4 85.0 2.0 98.0 1.8 99.0 3.5 112.0 4.9 113.0 16.1 114.0 1.4 142.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H22 0.03 ml : 0.5 ml CDCl3 3-ethyl-4-methylheptane 
Assign. Shift(ppm)
A 1.55 B *1 1.38 to 1.30 C *1 1.30 to 1.20 D *1 1.14 to 1.05 E 1.00 F 0.88 G 0.86 J 0.77 ASSIGNED BY H-H COSY.
Hz ppm Int.626.95 1.569 37 624.27 1.563 37 622.68 1.559 51 620.24 1.552 47 618.53 1.548 51 615.72 1.541 55 614.01 1.537 42 611.57 1.531 47 608.40 1.523 64 550.29 1.377 39 547.73 1.371 51 545.17 1.365 50 542.60 1.358 85 540.65 1.353 46 537.60 1.346 80 535.89 1.341 98 534.42 1.338 81 529.66 1.326 96 528.56 1.323 101 526.49 1.318 79 523.80 1.311 119 522.34 1.307 67 521.00 1.304 80 516.36 1.293 189 512.94 1.284 106 508.79 1.274 163 507.69 1.271 139 505.49 1.265 74 502.56 1.258 153 500.37 1.253 228 497.56 1.245 118 495.00 1.239 117 493.04 1.234 191 490.23 1.227 81 488.65 1.223 82 485.72 1.216 121 483.40 1.210 46 480.83 1.204 44 478.88 1.199 66 473.75 1.186 32 456.30 1.142 69 451.90 1.131 59 448.97 1.124 108 442.75 1.108 128 441.28 1.105 115 437.87 1.096 57 434.69 1.088 121 431.27 1.080 58 428.83 1.074 74 427.61 1.070 76 426.51 1.068 42 422.36 1.057 38 420.78 1.053 41 413.57 1.035 40 409.42 1.025 36 406.98 1.019 53 405.27 1.015 48 402.22 1.007 66 400.76 1.003 47 398.80 0.998 64 396.85 0.993 46 395.51 0.990 57 392.21 0.982 33 390.63 0.978 33 360.72 0.903 461 356.93 0.894 57 353.52 0.885 870 352.78 0.883 692 351.32 0.880 584 345.21 0.864 976 343.87 0.861 1000 337.65 0.845 420 336.43 0.842 471 310.79 0.778 913 303.96 0.761 881
in CDCl3
