Methyl valeraldehyde (123-15-9) IR1
Product NameMethyl valeraldehyde
CAS123-15-9
Molecular FormulaC6H12O
Molecular Weight100.16
InChIInChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChIKey FTZILAQGHINQQR-UHFFFAOYSA-N
SmilesC(=O)C(C)CCC
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MassMS-NW-3267 2-methylpentanal C6H12O (Mass of molecular ion: 100)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.0 18.0 1.0 26.0 1.5 27.0 17.6 28.0 2.1 29.0 21.4 30.0 2.5 38.0 1.0 39.0 11.4 40.0 1.9 41.0 27.2 42.0 5.2 43.0 100.0 44.0 3.4 53.0 1.9 55.0 10.3 56.0 1.7 57.0 12.1 58.0 90.1 59.0 3.4 67.0 1.3 69.0 1.3 70.0 1.2 71.0 15.3 72.0 1.0 74.0 1.7 100.0 2.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H12 O 0.05 ml : 0.5 ml CDCl3 2-methylpentanal 
Assign. Shift(ppm)
A 9.621 B 2.356 C *1 1.68 D *1 1.36 E 1.091 F 0.934
Hz ppm Int.3846.28 9.625 475 3844.30 9.620 456 952.76 2.384 44 950.78 2.380 49 946.04 2.368 80 944.06 2.363 86 939.18 2.351 84 937.19 2.346 82 932.46 2.334 46 930.33 2.328 41 690.61 1.729 56 683.59 1.711 74 681.15 1.705 73 678.10 1.697 67 676.88 1.694 76 674.44 1.688 69 671.08 1.680 46 558.32 1.398 111 556.79 1.394 98 552.67 1.383 95 550.99 1.379 122 550.54 1.378 123 549.62 1.376 204 548.25 1.372 170 545.65 1.366 125 544.89 1.364 106 544.28 1.362 122 542.76 1.359 241 541.38 1.355 171 540.62 1.353 126 537.26 1.345 117 536.80 1.344 118 536.04 1.342 111 535.43 1.340 129 439.45 1.100 1000 432.43 1.083 976 380.55 0.953 336 379.64 0.950 147 378.42 0.947 143 377.96 0.946 148 376.43 0.942 130 374.60 0.938 229 373.54 0.935 585 370.94 0.929 151 368.96 0.924 124 368.35 0.922 127 366.21 0.917 368
in CDCl3
liquid film
