Octanoyl chloride(111-64-8) MS
Product NameOctanoyl chloride
CAS111-64-8
Molecular FormulaC8H15ClO
Molecular Weight162.66
InChIInChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
InChIKey REEZZSHJLXOIHL-UHFFFAOYSA-N
SmilesC(Cl)(=O)CCCCCCC
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MassMS-NW-1042 octanoyl chloride C8H15ClO (Mass of molecular ion: 162)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
15.0 2.5 26.0 4.1 27.0 51.8 28.0 7.3 29.0 52.0 30.0 1.2 35.0 1.5 36.0 8.7 38.0 2.7 39.0 33.0 40.0 6.4 41.0 97.4 42.0 45.7 43.0 90.4 44.0 3.3 45.0 1.1 50.0 1.6 51.0 2.3 52.0 1.1 53.0 6.6 54.0 5.9 55.0 100.0 56.0 40.5 57.0 73.1 58.0 4.5 59.0 1.1 60.0 8.8 61.0 1.1 63.0 3.7 65.0 1.4 67.0 17.4 68.0 5.9 69.0 34.3 70.0 20.3 71.0 4.5 72.0 1.1 73.0 5.9 74.0 1.0 77.0 2.4 78.0 21.7 79.0 4.7 80.0 6.9 81.0 2.5 82.0 58.7 83.0 27.5 84.0 67.3 85.0 26.5 86.0 1.9 87.0 1.4 91.0 13.5 92.0 1.1 93.0 4.5 95.0 1.2 97.0 13.3 98.0 57.5 99.0 4.8 101.0 1.8 102.0 1.6 105.0 3.4 107.0 1.0 108.0 2.6 109.0 4.7 111.0 3.4 117.0 1.9 119.0 2.3 126.0 4.5 127.0 54.9 128.0 5.2 133.0 1.7 134.0 2.7 136.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H15 Cl O 0.04 ml : 0.5 ml CDCl3 octanoyl chloride 
Assign. Shift(ppm)
A 2.875 B 1.71 C 1.52 to 1.15 D 0.89
Hz ppm Int.265.50 2.965 259 262.81 2.935 42 258.25 2.884 678 256.31 2.862 84 255.81 2.857 60 255.06 2.848 46 251.25 2.806 421 250.88 2.802 452 153.06 1.710 159 116.88 1.306 1000 114.50 1.279 980 84.50 0.944 214 79.38 0.887 718 73.38 0.820 138
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
