3-METHYL-2-PENTANONE(565-61-7) Raman
Product Name3-METHYL-2-PENTANONE
CAS565-61-7
Molecular FormulaC6H12O
Molecular Weight100.16
InChIInChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
InChIKey UIHCLUNTQKBZGK-UHFFFAOYSA-N
SmilesCC(=O)C(C)CC
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MassMS-IW-5183 3-methyl-2-pentanone C6H12O (Mass of molecular ion: 100)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.9 26.0 1.0 27.0 8.0 28.0 2.2 29.0 33.6 39.0 7.1 41.0 41.8 42.0 4.0 43.0 100.0 44.0 4.4 45.0 2.5 53.0 1.6 55.0 5.1 56.0 23.5 57.0 67.9 58.0 3.3 67.0 1.6 71.0 2.4 72.0 50.7 73.0 2.2 85.0 8.3 100.0 17.6 101.0 2.4
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H12 O 0.05 ml : 0.5 ml CDCl3 3-methyl-2-pentanone 
Assign. Shift(ppm)
A 2.458 B 2.138 C *1 1.688 D *1 1.413 E 1.081 F 0.889
Hz ppm Int.992.80 2.485 65 985.96 2.468 122 979.13 2.450 124 972.17 2.433 67 854.61 2.139 1000 689.94 1.727 32 689.21 1.725 68 682.50 1.708 77 681.76 1.706 76 675.42 1.691 99 668.70 1.674 90 668.09 1.672 93 661.25 1.655 81 660.64 1.654 41 653.93 1.637 30 577.76 1.446 71 570.92 1.429 86 570.31 1.428 80 563.96 1.412 91 557.25 1.395 67 556.52 1.393 73 549.80 1.376 57 435.42 1.090 779 432.98 1.084 41 428.47 1.073 755 426.03 1.067 49 362.43 0.907 429 354.98 0.889 705 352.54 0.883 41 347.53 0.870 376 345.09 0.864 30
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1H NMR 89.56 MHz C6 H12 O 0.04 ml : 0.5 ml CDCl3 3-methyl-2-pentanone Assign. Shift(ppm)
A 2.43 B 2.133 C *1 1.61 D *1 1.40 E 1.082 F 0.89
Hz ppm Int.222.94 2.490 44 216.25 2.415 51 209.38 2.338 32 191.25 2.136 1000 190.88 2.132 965 152.94 1.708 46 146.44 1.636 48 145.38 1.624 61 138.81 1.550 64 138.44 1.546 69 131.25 1.466 53 124.44 1.390 59 117.94 1.317 35 100.06 1.118 562 93.19 1.041 479 87.13 0.973 95 86.38 0.965 167 85.63 0.957 115 78.88 0.881 356 72.63 0.811 50 71.75 0.802 95 70.56 0.788 61
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
