Trimethyl phosphonoacetate(5927-18-4) MS
Product NameTrimethyl phosphonoacetate
CAS5927-18-4
Molecular FormulaC5H11O5P
Molecular Weight182.11
InChIInChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
InChIKey SIGOIUCRXKUEIG-UHFFFAOYSA-N
SmilesC(OC)(=O)CP(OC)(OC)=O
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MassMS-NW-8957 trimethyl phosphonoacetate C5H11O5P (Mass of molecular ion: 182)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.7 28.0 1.0 29.0 2.3 31.0 1.9 42.0 12.0 43.0 5.3 45.0 5.2 47.0 7.3 55.0 1.1 59.0 1.2 62.0 3.4 63.0 4.2 74.0 12.4 77.0 2.1 79.0 20.2 80.0 1.3 92.0 8.7 93.0 11.6 94.0 6.2 95.0 2.4 96.0 2.1 105.0 1.1 108.0 1.1 109.0 99.4 110.0 11.0 111.0 1.4 119.0 12.6 120.0 4.0 122.0 11.4 123.0 1.1 124.0 38.5 125.0 1.4 126.0 1.2 127.0 1.3 139.0 3.4 140.0 3.2 141.0 7.0 150.0 16.2 151.0 100.0 152.0 9.4 153.0 1.2 167.0 1.5 182.0 7.0
400 MHz in CDCl3
parameter in CDCl3
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1H NMR 399.65 MHz C5 H11 O5 P 0.05 ml : 0.5 ml CDCl3 trimethyl phosphonoacetate 
Assign. Shift(ppm)
A 3.822 B 3.760 C 3.018
Hz ppm Int.1533.20 3.837 972 1521.97 3.809 1000 1518.07 3.799 27 1506.96 3.771 23 1502.81 3.761 744 1217.16 3.046 368 1195.56 2.992 372
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1H NMR 300 MHz C5 H11 O5 P 0.04 ml : 0.5 ml CDCl3 trimethyl phosphonoacetate Parameter ppm Hz
D(A) 3.807 J(A,P-31) 11.19 D(B) 3.756 D(C) 2.996 J(B,C) 0.0 J(B,P-31) 0.56 J(C,P-31) 21.56
Hz ppm Int.1147.70 3.826 999 1136.52 3.788 1000 1127.02 3.757 664 1126.59 3.755 664 909.58 3.032 333 888.03 2.960 333
in CDCl3
liquid film
4880 A,200 M,liquid
