2-METHYL-3-HEXANOL(617-29-8) IR1
Product Name2-METHYL-3-HEXANOL
CAS617-29-8
Molecular FormulaC7H16O
Molecular Weight116.2
InChIInChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3
InChIKey RGRUUTLDBCWYBL-UHFFFAOYSA-N
SmilesCC(C)C(O)CCC
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MassMS-NW-8555 2-methyl-3-hexanol C7H16O (Mass of molecular ion: 116)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 9.0 28.0 1.2 29.0 7.3 31.0 10.8 39.0 5.3 41.0 11.7 42.0 1.7 43.0 38.1 44.0 3.8 45.0 7.8 53.0 1.3 55.0 100.0 56.0 6.7 57.0 7.0 59.0 1.9 69.0 1.5 71.0 2.3 72.0 10.8 73.0 85.3 74.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H16 O 0.05 ml : 0.5 ml CDCl3 2-methyl-3-hexanol 
Assign. Shift(ppm)
A 3.356 B 1.82 C 1.642 D *1 1.50 E *1 1.43 F 1.35 G 0.932 J *2 0.913 K *2 0.904
Hz ppm Int.1350.34 3.379 53 1346.68 3.370 71 1345.34 3.367 79 1341.80 3.358 107 1338.50 3.350 85 1337.28 3.347 83 1333.50 3.337 65 729.25 1.825 46 672.85 1.684 32 667.72 1.671 37 666.02 1.667 80 660.89 1.654 82 659.18 1.650 114 654.05 1.637 108 652.34 1.633 97 647.22 1.620 84 645.63 1.616 49 640.50 1.603 39 617.68 1.546 43 610.23 1.527 71 607.91 1.522 51 604.37 1.513 40 602.54 1.508 61 600.71 1.504 58 599.00 1.499 39 597.17 1.495 45 594.73 1.489 54 593.63 1.486 35 590.45 1.478 64 586.67 1.468 51 583.13 1.460 41 582.40 1.458 70 578.74 1.449 57 574.83 1.439 98 572.63 1.433 41 571.17 1.430 99 569.21 1.425 114 567.14 1.420 66 566.04 1.417 69 562.38 1.408 68 560.55 1.403 46 557.86 1.396 52 556.64 1.393 80 554.20 1.387 146 551.88 1.381 91 550.29 1.377 143 547.61 1.371 42 545.78 1.366 101 543.82 1.361 83 542.48 1.358 118 540.77 1.354 105 538.45 1.348 58 537.48 1.345 63 535.40 1.340 85 534.42 1.338 130 531.49 1.330 57 529.91 1.326 59 527.95 1.322 37 524.54 1.313 42 523.07 1.309 34 379.39 0.950 399 372.44 0.932 667 368.65 0.923 891 364.62 0.913 1000 361.69 0.906 932 357.79 0.896 920
in CDCl3
liquid film
4880 A,200 M,liquid
