CITRACONIC ACID DIMETHYL ESTER(617-54-9) IR2
Product NameCITRACONIC ACID DIMETHYL ESTER
CAS617-54-9
Molecular FormulaC7H10O4
Molecular Weight158.15
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InChIKey WQEXBUQDXKPVHR-PLNGDYQASA-N
SmilesC(OC)(=O)/C(/C)=C\C(OC)=O
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MassMS-NW-2212 dimethyl citraconate C7H10O4 (Mass of molecular ion: 158)
Source Temperature: 270 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 23.6 27.0 4.6 28.0 1.6 29.0 14.5 31.0 2.9 32.0 1.0 37.0 1.2 38.0 3.3 39.0 20.4 40.0 9.5 41.0 3.8 43.0 2.2 53.0 3.4 55.0 4.4 59.0 36.3 67.0 4.5 68.0 10.7 69.0 7.4 71.0 1.5 85.0 1.7 96.0 1.0 98.0 3.6 99.0 22.0 100.0 2.0 126.0 9.5 127.0 100.0 128.0 8.5 143.0 1.5 158.0 2.6
parameter in CCl4
90 MHz in CDCl3
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1H NMR 300 MHz C7 H10 O4 10 % in CCl4 dimethyl citraconate 
Parameter ppm Hz
D(A) 5.77 D(B) 2.03 J(A,B) -1.64 D(C) 3.72 D(D) 3.68 FRASER,R.R. & MCGREER,D.E. CAN.J.CHEM. 39, 505 (1961) D(C) AND D(D) MAY BE REVERSED.
Hz ppm Int.1733.48 5.778 50 1731.82 5.773 134 1730.21 5.767 134 1728.59 5.762 50 1115.99 3.720 1000 1104.04 3.680 1000 609.81 2.033 526 608.23 2.027 525
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1H NMR 89.56 MHz C7 H10 O4 0.04 ml : 0.5 ml CDCl3 dimethyl citraconate Assign. Shift(ppm)
A 5.867 B *1 3.827 C *1 3.724 D 2.064 J(A,D)=-1.6HZ
Hz ppm Int.528.00 5.896 23 526.38 5.878 78 524.69 5.859 80 523.06 5.841 25 342.75 3.828 1000 333.56 3.725 720 185.63 2.073 341 184.00 2.055 340
in CDCl3
CCl4 solution
liquid film
