3-METHYL-2-PENTANOL(565-60-6) 13C NMR
Product Name3-METHYL-2-PENTANOL
CAS565-60-6
Molecular FormulaC6H14O
Molecular Weight102.17
InChIInChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
InChIKey ZXNBBWHRUSXUFZ-UHFFFAOYSA-N
SmilesCC(O)C(C)CC
-
MassMS-NW-5451 3-methyl-2-pentanol C6H14O (Mass of molecular ion: 102)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.2 19.0 1.2 27.0 6.5 28.0 1.4 29.0 9.1 31.0 1.9 39.0 3.8 41.0 13.4 42.0 1.3 43.0 5.1 44.0 8.7 45.0 100.0 46.0 2.4 55.0 4.2 56.0 13.3 57.0 5.0 59.0 1.3 69.0 5.2 87.0 3.0
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C6 H14 O 0.05 ml : 0.5 ml CDCl3 3-methyl-2-pentanol 
Assign. Shift(ppm)
A *1 3.69 B *1 3.66 C 2.22 D *2 1.56 to 1.44 E *3 1.42 F *3 1.35 G *2 1.25 to 1.02 J *4 1.143 K *4 1.113 L *5 0.910 M *5 0.906 N *6 0.886 P *6 0.860 J(A,F) = 4.7 HZ. J(A,J) = 6.3 HZ. J(B,E) = J(B,K) = 6.3 HZ. J(F,N) = 6.7 HZ. J(E,P) = 6.8 HZ. ASSIGNED BY H-H COSY.
Hz ppm Int.1489.62 3.728 35 1484.86 3.716 45 1483.28 3.712 98 1478.64 3.700 105 1476.81 3.696 103 1472.17 3.684 122 1470.58 3.680 51 1465.70 3.668 131 1459.59 3.653 141 1453.49 3.637 110 1447.14 3.622 35 886.84 2.220 112 620.12 1.552 31 616.58 1.543 51 612.67 1.534 83 610.96 1.529 38 608.40 1.523 72 606.81 1.519 55 605.10 1.515 95 603.27 1.510 67 600.59 1.503 79 599.37 1.500 102 597.66 1.496 54 595.09 1.490 76 591.92 1.482 99 587.52 1.471 64 586.06 1.467 32 584.59 1.463 45 579.59 1.451 49 575.07 1.439 34 573.73 1.436 49 572.75 1.434 49 570.80 1.429 45 569.58 1.426 39 568.36 1.423 41 566.89 1.419 57 565.06 1.414 47 563.96 1.412 48 562.87 1.409 39 560.67 1.403 46 559.81 1.401 45 558.23 1.397 46 553.96 1.387 40 553.10 1.384 36 551.03 1.379 38 546.26 1.367 51 544.19 1.362 49 541.99 1.357 49 539.55 1.351 61 537.48 1.345 66 535.28 1.340 51 532.84 1.334 48 530.76 1.329 57 526.12 1.317 30 475.46 1.190 41 473.39 1.185 38 471.68 1.181 53 467.90 1.171 93 466.67 1.168 68 465.58 1.165 75 465.09 1.164 72 459.72 1.151 993 453.37 1.135 1000 447.88 1.121 993 444.82 1.114 134 441.53 1.105 930 438.96 1.099 102 433.11 1.084 50 431.64 1.081 79 384.52 0.963 35 382.20 0.957 39 380.49 0.953 45 378.17 0.947 55 370.85 0.928 507 369.14 0.924 491 363.53 0.910 911 361.82 0.906 841 357.54 0.895 889 356.08 0.891 411 354.37 0.887 383 350.83 0.878 791 347.17 0.869 790 340.33 0.852 730
-
1H NMR 89.56 MHz C6 H14 O 0.04 ml : 0.5 ml CDCl3 3-methyl-2-pentanol Assign. Shift(ppm)
A *1 3.70 B *1 3.66 C 1.63 D 1.87 to 1.03 E *2 1.149 F *2 1.122 G *3 0.90 J *4 0.90 K *3 0.89 L *4 0.87 400MHZ. : HSP-41-212
Hz ppm Int.337.25 3.766 42 333.50 3.724 70 330.88 3.695 48 328.38 3.667 48 327.13 3.653 76 321.94 3.595 43 320.88 3.583 31 145.63 1.627 1000 137.69 1.538 33 135.94 1.518 37 134.50 1.502 49 133.44 1.490 37 132.31 1.478 39 131.06 1.464 44 129.56 1.447 35 128.00 1.430 58 127.06 1.419 52 125.94 1.407 53 125.25 1.399 50 124.19 1.387 34 122.38 1.367 50 121.56 1.358 51 121.00 1.352 51 119.19 1.331 45 118.56 1.324 41 117.81 1.316 38 117.00 1.307 47 115.88 1.294 37 114.56 1.280 50 113.06 1.263 36 112.06 1.252 42 111.25 1.243 44 110.75 1.237 49 109.50 1.223 37 108.13 1.208 53 106.06 1.185 708 103.56 1.157 725 102.50 1.145 82 99.69 1.114 675 97.25 1.086 671 95.44 1.066 64 94.13 1.052 58 93.06 1.040 46 91.00 1.017 54 89.75 1.003 70 87.69 0.980 182 87.06 0.973 178 85.75 0.958 171 84.63 0.945 176 82.56 0.922 355 80.69 0.901 412 79.88 0.892 365 76.63 0.856 220 74.13 0.828 282 71.31 0.797 52
in CDCl3
liquid film
4880 A,200 M,liquid
