3-METHYLHEPTANE(589-81-1) 13C NMR
Product Name3-METHYLHEPTANE
CAS589-81-1
Molecular FormulaC8H18
Molecular Weight114.23
InChIInChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKey LAIUFBWHERIJIH-UHFFFAOYSA-N
SmilesCCC(C)CCCC
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MassMS-NW-2122 3-methylheptane C8H18 (Mass of molecular ion: 114)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
27.0 11.6 29.0 22.3 39.0 7.6 40.0 1.3 41.0 34.3 42.0 6.3 43.0 100.0 44.0 3.5 53.0 1.4 55.0 9.7 56.0 41.2 57.0 74.4 58.0 3.4 69.0 3.6 70.0 4.2 71.0 5.3 84.0 32.4 85.0 58.0 86.0 3.9 99.0 1.0 114.0 3.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 0.05 ml : 0.5 ml CDCl3 3-methylheptane 
Assign. Shift(ppm)
A 1.35 B 1.35 to 1.22 C 1.23 D 1.14 E 1.09 F 0.891 G 0.858 J 0.845
Hz ppm Int.546.26 1.367 50 541.26 1.355 82 538.82 1.349 66 535.77 1.341 71 533.81 1.336 125 528.44 1.323 148 526.37 1.318 167 522.83 1.309 253 521.00 1.304 309 519.04 1.299 314 517.58 1.296 296 515.50 1.290 293 513.43 1.285 350 512.33 1.282 368 508.30 1.272 337 507.20 1.270 315 501.83 1.256 154 498.41 1.248 100 496.34 1.242 117 492.68 1.233 69 488.65 1.223 57 486.57 1.218 83 482.91 1.209 41 478.64 1.198 50 463.62 1.161 56 461.30 1.155 58 456.54 1.143 87 450.32 1.127 106 449.10 1.124 104 446.29 1.117 64 442.99 1.109 111 442.14 1.107 98 439.58 1.100 87 437.38 1.095 84 435.91 1.091 97 429.93 1.076 78 427.73 1.071 40 367.43 0.920 51 363.04 0.909 308 360.35 0.902 212 356.20 0.892 592 353.39 0.885 253 350.10 0.877 587 343.14 0.859 1000 341.31 0.855 754 335.57 0.840 788 334.84 0.838 824 328.00 0.821 90
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1H NMR 89.56 MHz C8 H18 0.04 ml : 0.5 ml CDCl3 3-methylheptane Assign. Shift(ppm)
A *1 1.35 B 1.35 to 1.22 C *2 1.23 D *1 1.14 E *2 1.09 F 0.890 G 0.857 J 0.845 THE SHIFT VALUES WERE OBTAINED AT 400 MHZ.
Hz ppm Int.127.75 1.427 51 127.06 1.419 57 125.38 1.400 81 121.13 1.353 194 112.75 1.259 845 112.19 1.253 858 101.06 1.129 169 100.31 1.121 164 99.69 1.114 163 99.25 1.109 166 99.00 1.106 166 98.38 1.099 168 95.75 1.070 118 95.31 1.065 118 95.00 1.061 116 93.63 1.046 105 92.81 1.037 104 92.38 1.032 100 91.75 1.025 101 91.44 1.021 100 90.56 1.012 102 89.38 0.998 114 82.38 0.920 597 81.94 0.915 599 79.63 0.890 966 78.25 0.874 1000 77.56 0.867 979 76.19 0.851 770 75.19 0.840 677 74.38 0.831 655 73.88 0.825 650 72.81 0.813 712 66.94 0.748 91 66.38 0.742 90
in CDCl3
CCl4 solution
liquid film
