Heptaldehyde(111-71-7) Raman
Product NameHeptaldehyde
CAS111-71-7
Molecular FormulaC7H14O
Molecular Weight114.19
InChIInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKey FXHGMKSSBGDXIY-UHFFFAOYSA-N
SmilesC(=O)CCCCCC
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MassMS-NW-0543 heptanal C7H14O (Mass of molecular ion: 114)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
15.0 2.0 26.0 2.1 27.0 30.7 28.0 7.4 29.0 40.2 30.0 1.5 31.0 1.9 38.0 1.2 39.0 19.2 40.0 3.3 41.0 66.7 42.0 53.0 43.0 84.0 44.0 100.0 45.0 21.9 51.0 1.5 53.0 4.0 54.0 7.6 55.0 58.6 56.0 9.7 57.0 46.5 58.0 6.4 59.0 1.0 60.0 1.1 67.0 8.8 68.0 17.5 69.0 7.1 70.0 93.7 71.0 23.7 72.0 8.5 74.0 2.0 81.0 19.2 82.0 2.2 83.0 3.2 84.0 1.2 85.0 4.1 86.0 15.4 87.0 1.3 95.0 2.2 96.0 14.4 97.0 2.1 114.0 1.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H14 O 0.05 ml : 0.5 ml CDCl3 heptanal 
Assign. Shift(ppm)
A 9.751 B 2.40 C 1.62 D 1.30 E 0.88
Hz ppm Int.875.19 9.773 169 873.38 9.752 317 871.50 9.731 173 225.63 2.520 51 224.75 2.510 55 223.69 2.498 69 222.94 2.490 62 221.13 2.470 35 220.75 2.465 35 218.00 2.435 158 216.19 2.414 164 213.13 2.380 46 210.69 2.353 128 209.38 2.338 127 208.81 2.332 135 160.06 1.788 32 157.44 1.758 38 152.88 1.708 84 151.81 1.696 90 149.00 1.664 97 145.56 1.626 139 144.63 1.615 133 144.13 1.610 132 143.56 1.603 131 141.88 1.585 131 139.25 1.555 154 138.44 1.546 152 136.88 1.529 160 135.88 1.518 154 131.50 1.469 193 116.13 1.297 1000 115.13 1.286 980 98.13 1.096 79 96.81 1.081 71 96.25 1.075 71 94.38 1.054 63 94.06 1.051 63 93.69 1.047 62 93.31 1.042 61 92.56 1.034 60 91.94 1.027 61 91.38 1.021 61 84.69 0.946 274 84.25 0.941 274 79.50 0.888 660 73.38 0.820 216 64.19 0.717 34
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
