6-METHYL-2-HEPTANOL(4730-22-7) IR1
Product Name6-METHYL-2-HEPTANOL
CAS4730-22-7
Molecular FormulaC8H18O
Molecular Weight130.23
InChIInChI=1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3
InChIKey FCOUHTHQYOMLJT-UHFFFAOYSA-N
SmilesCC(O)CCCC(C)C
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MassMS-NW-9934 6-methyl-2-heptanol C8H18O (Mass of molecular ion: 130)
Source Temperature: 200 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 5.5 28.0 1.0 29.0 5.3 31.0 1.4 39.0 4.3 41.0 14.9 42.0 8.8 43.0 23.8 44.0 7.5 45.0 100.0 46.0 2.6 53.0 1.0 55.0 30.5 56.0 15.9 57.0 11.7 58.0 1.7 59.0 1.2 69.0 17.5 70.0 10.5 71.0 6.4 83.0 1.3 84.0 9.5 85.0 6.4 86.0 1.4 87.0 1.0 97.0 13.8 98.0 1.1 112.0 2.6 115.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 O 0.05 ml : 0.5 ml CDCl3 6-methyl-2-heptanol 
Assign. Shift(ppm)
A 3.780 B 2.16 C 1.538 D *1 1.43 E 1.43 to 1.32 F *1 1.32 G 1.18 J 1.178 K 0.876 ASSIGNED BY H-H COSY AND C-H COSY.
Hz ppm Int.1514.04 3.789 41 1508.42 3.775 45 862.92 2.160 151 629.27 1.575 41 622.56 1.558 79 615.97 1.542 102 609.25 1.525 87 602.66 1.508 51 595.95 1.492 31 588.26 1.472 52 585.33 1.465 37 581.79 1.456 38 578.25 1.447 66 576.90 1.444 34 575.44 1.440 31 572.39 1.433 53 571.78 1.431 52 570.43 1.428 54 568.73 1.424 70 567.87 1.421 64 566.04 1.417 46 564.09 1.412 61 562.13 1.407 81 560.42 1.403 74 558.47 1.398 105 557.13 1.395 53 555.54 1.391 57 554.44 1.388 59 553.10 1.384 75 552.00 1.382 51 550.66 1.378 69 549.68 1.376 55 548.58 1.373 43 547.12 1.369 55 545.29 1.365 47 544.68 1.363 45 539.31 1.350 30 535.03 1.339 34 529.91 1.326 34 528.32 1.322 39 525.51 1.315 34 519.53 1.300 39 518.43 1.298 40 515.01 1.289 34 512.70 1.283 38 509.28 1.275 31 484.74 1.213 61 481.93 1.206 88 479.49 1.200 93 477.78 1.196 116 474.00 1.187 713 470.70 1.178 109 467.77 1.171 737 463.62 1.161 54 461.67 1.156 35 458.98 1.149 37 353.39 0.885 972 346.80 0.868 1000
in CDCl3
liquid film
