Dimethyl itaconate(617-52-7) IR2
Product NameDimethyl itaconate
CAS617-52-7
Molecular FormulaC7H10O4
Molecular Weight158.15
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InChIKey ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SmilesC(OC)(=O)C(=C)CC(OC)=O
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MassMS-NW-0575 dimethyl methylenesuccinate C7H10O4 (Mass of molecular ion: 158)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 1.0 15.0 61.1 18.0 2.2 26.0 1.5 27.0 7.3 28.0 3.3 29.0 13.7 30.0 1.1 31.0 3.0 37.0 1.8 38.0 5.2 39.0 32.9 40.0 23.4 41.0 28.7 42.0 3.1 43.0 3.5 44.0 1.1 45.0 7.7 53.0 4.6 54.0 4.1 55.0 24.2 56.0 2.0 57.0 1.1 59.0 100.0 60.0 2.4 67.0 9.9 68.0 17.8 69.0 38.5 70.0 2.1 71.0 17.1 72.0 2.4 74.0 1.0 81.0 1.3 82.0 4.4 83.0 9.2 84.0 1.0 85.0 1.7 87.0 1.2 95.0 3.4 98.0 6.8 99.0 45.8 100.0 3.1 113.0 18.3 114.0 1.4 115.0 1.4 126.0 44.2 127.0 63.5 128.0 5.2 130.0 7.7 143.0 5.1 158.0 5.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H10 O4 0.047 g : 0.5 ml CDCl3 dimethyl methylenesuccinate 
Assign. Shift(ppm)
A 6.34 B 5.73 C 3.773 D 3.702 E 3.349
Hz ppm Int.567.75 6.340 136 567.25 6.334 142 566.81 6.329 143 514.31 5.743 58 513.25 5.731 129 512.19 5.719 130 337.94 3.774 1000 331.63 3.703 820 300.38 3.354 253 299.56 3.345 264
in CDCl3
CCl4 solution
KBr disc
liquid film
