DIMETHYL (2-OXOHEPTYL)PHOSPHONATE(36969-89-8) MS
Product NameDIMETHYL (2-OXOHEPTYL)PHOSPHONATE
CAS36969-89-8
Molecular FormulaC9H19O4P
Molecular Weight222.22
InChIInChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKey LQZCYXCHWNQBKX-UHFFFAOYSA-N
SmilesP(CC(=O)CCCCC)(=O)(OC)OC
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MassMS-NW-5433 dimethyl (2-oxoheptyl)phosphonate C9H19O4P (Mass of molecular ion: 222)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 13.3 18.0 1.3 27.0 11.5 28.0 4.0 29.0 12.7 31.0 2.7 39.0 7.3 40.0 2.1 41.0 14.8 42.0 8.0 43.0 23.3 45.0 3.3 47.0 5.3 49.0 1.0 53.0 4.7 54.0 1.2 55.0 7.6 56.0 1.3 57.0 1.1 58.0 1.9 62.0 2.0 63.0 3.0 67.0 1.9 69.0 1.5 70.0 1.3 71.0 6.4 77.0 1.2 78.0 1.7 79.0 22.4 80.0 1.7 81.0 1.1 92.0 3.0 93.0 5.4 94.0 41.6 95.0 4.0 97.0 1.2 99.0 3.3 105.0 1.4 108.0 1.0 109.0 52.9 110.0 10.5 111.0 5.8 112.0 1.3 119.0 8.8 124.0 100.0 125.0 5.7 126.0 1.0 127.0 2.9 135.0 2.0 137.0 3.5 138.0 13.1 147.0 6.7 151.0 88.9 152.0 4.6 153.0 1.2 161.0 1.1 165.0 3.1 166.0 51.1 167.0 5.7 179.0 39.8 180.0 7.5 193.0 6.5 222.0 2.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H19 O4 P 0.04 ml : 0.5 ml CDCl3 dimethyl (2-oxoheptyl)phosphonate 
Assign. Shift(ppm)
A 3.79 B 3.08 C 2.60 D 1.59 E 1.47 to 1.06 F 0.89 J(P-31,A)=11.2HZ. J(P-31,B)=22.7HZ.
Hz ppm Int.344.63 3.849 997 333.44 3.724 1000 287.31 3.209 251 264.56 2.954 251 240.56 2.687 64 233.75 2.610 153 226.50 2.530 113 149.75 1.673 41 148.63 1.660 41 142.06 1.587 67 135.56 1.514 53 134.19 1.499 61 127.94 1.429 46 127.00 1.419 51 121.00 1.352 136 116.13 1.297 138 114.31 1.277 150 111.19 1.242 102 107.69 1.203 66 84.94 0.949 95 79.56 0.889 243 73.50 0.821 69
in CDCl3
liquid film
4880 A,200 M,liquid
