2,3-DIMETHYLPENTANAL(32749-94-3) IR1
Product Name2,3-DIMETHYLPENTANAL
CAS32749-94-3
Molecular FormulaC7H14O
Molecular Weight114.19
InChIInChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3
InChIKey BOHKXQAJUVXBDQ-UHFFFAOYSA-N
SmilesC(=O)C(C)C(C)CC
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MassMS-NW-8893 2,3-dimethylvaleraldehyde C7H14O (Mass of molecular ion: 114)
Source Temperature: 270 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 9.8 28.0 3.4 29.0 25.0 30.0 2.7 39.0 6.9 40.0 1.2 41.0 31.1 42.0 1.9 43.0 70.9 44.0 2.4 45.0 1.2 53.0 1.9 55.0 7.2 56.0 7.9 57.0 31.8 58.0 100.0 59.0 4.3 69.0 1.5 70.0 1.5 74.0 2.5 85.0 9.9 91.0 1.3 97.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H14 O 0.04 ml : 0.5 ml CDCl3 2,3-dimethylvaleraldehyde 
Assign. Shift(ppm)
A *1 9.687 B *1 9.659 C *2 2.36 D *2 2.30 E *3 1.93 F *3 1.83 G *4 1.41 J *4 1.33 K *4 1.22 L *5 1.047 M *6 1.00 N *5 0.98 P *7 0.931 Q *7 0.905 R *6 0.837 J(A,C)=2.0HZ. J(B,D)=1.6HZ. OPTICAL DIASTEREOMER
Hz ppm Int.3872.51 9.690 212 3870.49 9.685 240 3861.15 9.662 226 3859.50 9.658 232 952.47 2.384 38 951.00 2.380 37 947.70 2.372 39 946.24 2.368 43 945.51 2.366 45 944.04 2.363 38 940.74 2.354 40 939.28 2.351 40 926.82 2.320 40 924.99 2.315 33 921.69 2.307 37 919.86 2.302 62 918.03 2.298 34 914.73 2.289 35 912.72 2.284 42 771.68 1.931 33 572.58 1.433 50 571.30 1.430 36 565.25 1.415 78 563.60 1.411 41 559.02 1.399 62 557.74 1.396 64 555.91 1.391 37 551.51 1.380 62 534.85 1.339 43 527.34 1.320 59 520.19 1.302 41 519.64 1.301 45 513.78 1.286 34 503.52 1.260 31 496.01 1.242 35 494.55 1.238 32 487.22 1.220 33 422.02 1.056 553 414.87 1.039 518 412.67 1.033 33 403.70 1.011 45 401.87 1.006 734 399.85 1.001 52 399.12 0.999 42 394.91 0.989 1000 390.14 0.977 42 387.95 0.971 444 385.57 0.965 44 384.28 0.962 32 383.92 0.961 31 383.18 0.959 32 380.07 0.952 266 376.96 0.944 32 374.39 0.937 62 372.74 0.933 545 369.26 0.924 227 365.23 0.914 246 363.04 0.909 72 361.75 0.906 468 358.64 0.898 61 357.36 0.895 68 354.43 0.887 186 351.86 0.881 37 350.58 0.878 54 342.52 0.858 35 339.96 0.851 39 337.94 0.846 616 335.74 0.841 47 333.91 0.836 38 333.36 0.835 37 331.17 0.829 568
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1H NMR 89.56 MHz C7 H14 O 0.04 ml : 0.5 ml CDCl3 2,3-dimethylvaleraldehyde Assign. Shift(ppm)
A *1 9.68 B *1 9.66 C *2 2.37 D *2 2.30 E *3 1.92 F *3 1.85 G 1.57 to 1.07 J *4 1.04 K *4 1.00 L *5 0.99 M *5 0.84 N 1.06 to 0.72 OPTICAL DIASTEREOMER
Hz ppm Int.868.43 9.697 327 866.46 9.675 389 865.80 9.668 293 864.26 9.651 296 218.55 2.441 37 218.04 2.435 40 216.72 2.420 30 213.35 2.383 62 212.92 2.378 62 211.67 2.364 71 210.94 2.356 57 210.06 2.346 31 209.55 2.340 35 208.30 2.326 34 207.64 2.319 47 206.47 2.306 90 206.32 2.304 90 205.88 2.299 82 204.64 2.285 63 203.91 2.277 39 202.59 2.263 53 201.34 2.249 32 200.76 2.242 41 199.51 2.228 51 198.78 2.220 45 179.00 1.999 32 178.27 1.991 34 173.58 1.939 35 173.14 1.934 37 172.49 1.926 50 171.61 1.917 50 170.43 1.903 33 167.87 1.875 34 166.55 1.860 44 165.82 1.852 46 164.94 1.842 48 163.18 1.823 32 161.28 1.801 33 160.55 1.793 30 159.81 1.785 36 158.57 1.771 32 158.13 1.766 35 134.47 1.502 35 132.42 1.479 37 130.15 1.454 72 128.54 1.436 72 127.00 1.419 93 124.95 1.396 51 124.15 1.387 67 123.34 1.378 55 122.31 1.366 119 121.73 1.360 115 120.48 1.346 122 119.31 1.333 69 116.46 1.301 133 115.50 1.290 95 114.77 1.282 131 114.40 1.278 122 113.09 1.263 72 112.72 1.259 80 110.08 1.230 62 108.76 1.215 79 106.93 1.194 76 106.42 1.189 69 103.13 1.152 38 101.29 1.131 61 100.78 1.126 71 99.17 1.108 50 97.27 1.087 670 96.09 1.073 78 94.41 1.055 57 92.80 1.037 844 90.67 1.013 1000 89.58 1.001 345 88.77 0.992 282 88.33 0.987 221 87.89 0.982 235 87.45 0.977 268 85.84 0.959 748 84.16 0.940 572 83.28 0.930 413 82.76 0.925 371 82.40 0.921 295 81.74 0.913 230 81.01 0.905 292 80.64 0.901 265 79.98 0.894 301 78.44 0.876 746 77.12 0.862 130 76.68 0.857 110 75.81 0.847 154 74.78 0.835 92 73.46 0.821 156 72.95 0.815 121 71.70 0.801 622
liquid film
4880 A,200 M,liquid
