Heptanoyl chloride(2528-61-2) 1H NMR
Product NameHeptanoyl chloride
CAS2528-61-2
Molecular FormulaC7H13ClO
Molecular Weight148.63
InChIInChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey UCVODTZQZHMTPN-UHFFFAOYSA-N
SmilesC(Cl)(=O)CCCCCC
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MassMS-NW-2670 heptanoyl chloride C7H13ClO (Mass of molecular ion: 148)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.2 18.0 1.1 26.0 4.4 27.0 46.4 28.0 11.9 29.0 36.4 35.0 1.3 36.0 7.6 37.0 1.0 38.0 2.5 39.0 27.8 40.0 5.1 41.0 76.7 42.0 34.2 43.0 100.0 44.0 3.4 50.0 1.7 51.0 2.2 53.0 5.2 54.0 3.0 55.0 74.9 56.0 30.5 57.0 13.1 58.0 1.2 60.0 2.6 63.0 4.1 65.0 1.4 67.0 3.0 68.0 45.7 69.0 15.9 70.0 18.6 71.0 34.5 72.0 2.0 73.0 1.4 77.0 2.2 78.0 27.7 79.0 5.0 80.0 9.2 81.0 1.5 83.0 9.3 84.0 40.8 85.0 14.7 91.0 13.0 92.0 1.1 93.0 4.4 94.0 5.4 95.0 3.2 97.0 2.1 105.0 4.0 107.0 1.4 112.0 11.2 113.0 44.5 114.0 3.2 119.0 2.0 120.0 4.1 122.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H13 Cl O 0.05 ml : 0.5 ml CDCl3 heptanoyl chloride 
Assign. Shift(ppm)
A 2.875 B 1.71 C 1.53 to 1.09 D 0.90
Hz ppm Int.265.38 2.964 343 261.63 2.922 40 258.19 2.883 882 250.81 2.801 612 167.44 1.870 37 166.81 1.863 33 166.25 1.857 34 165.88 1.853 35 165.56 1.849 35 163.75 1.829 50 160.44 1.792 125 157.63 1.761 106 157.31 1.757 105 153.13 1.710 216 147.31 1.645 149 146.38 1.635 164 143.00 1.597 81 141.75 1.583 78 139.56 1.559 84 138.63 1.548 74 138.25 1.544 71 136.38 1.523 55 134.94 1.507 72 133.19 1.488 67 132.56 1.481 69 128.19 1.432 174 127.50 1.424 175 124.25 1.388 256 119.06 1.330 811 117.63 1.314 847 116.31 1.299 795 114.94 1.284 819 106.50 1.190 87 104.00 1.162 55 103.56 1.157 54 102.81 1.148 54 102.00 1.139 47 101.38 1.132 44 100.94 1.128 44 100.38 1.121 44 99.94 1.116 45 99.13 1.107 39 98.69 1.102 38 97.88 1.093 33 96.81 1.081 33 96.38 1.077 35 95.31 1.065 34 95.00 1.061 34 94.13 1.052 35 93.63 1.046 35 93.25 1.042 37 92.81 1.037 37 92.13 1.029 38 91.81 1.026 39 91.31 1.020 38 85.38 0.954 282 83.38 0.931 228 82.38 0.920 230 79.94 0.893 1000 75.69 0.846 136 73.94 0.826 185 70.44 0.787 59 70.06 0.783 63
in CDCl3
liquid film
