3-METHYL-1-PENTANOL(589-35-5) IR1
Product Name3-METHYL-1-PENTANOL
CAS589-35-5
Molecular FormulaC6H14O
Molecular Weight102.17
InChIInChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey IWTBVKIGCDZRPL-UHFFFAOYSA-N
SmilesC(O)CC(C)CC
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MassMS-NW-3063 3-methyl-1-pentanol C6H14O (Mass of molecular ion: 102)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.2 18.0 1.4 19.0 1.0 26.0 1.1 27.0 15.8 28.0 4.4 29.0 27.9 31.0 23.8 39.0 11.1 40.0 1.8 41.0 52.7 42.0 16.0 43.0 55.2 44.0 2.4 45.0 11.9 46.0 3.2 53.0 3.0 54.0 2.0 55.0 67.0 56.0 100.0 57.0 26.2 58.0 1.1 59.0 2.0 67.0 1.3 69.0 61.7 70.0 4.9 71.0 4.4 73.0 1.2 83.0 2.3 84.0 16.6 85.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H14 O 0.04 ml : 0.5 ml CDCl3 3-methyl-1-pentanol 
Assign. Shift(ppm)
A 3.66 B 1.983 C 1.81 to 1.04 D 0.89 E 0.89
Hz ppm Int.335.25 3.744 90 334.69 3.738 110 331.31 3.700 41 328.94 3.673 177 328.00 3.663 182 321.56 3.591 135 177.56 1.983 1000 150.00 1.675 36 142.63 1.593 46 142.13 1.587 46 140.56 1.570 57 139.06 1.553 54 136.13 1.520 64 132.94 1.485 96 131.69 1.471 104 130.56 1.458 69 128.94 1.440 76 128.81 1.439 76 127.69 1.426 57 124.88 1.395 96 124.19 1.387 100 122.50 1.368 70 120.88 1.350 43 119.13 1.331 62 117.44 1.312 86 116.25 1.299 90 111.81 1.249 63 110.81 1.238 54 109.94 1.228 78 106.19 1.186 43 103.81 1.160 45 102.63 1.146 38 97.19 1.086 36 85.13 0.951 227 82.75 0.924 376 79.13 0.884 314 78.56 0.878 304 77.81 0.869 335 76.94 0.860 410 72.94 0.815 82 71.44 0.798 95 68.88 0.770 59
in CDCl3
liquid film
4880 A,200 M,liquid
