Itaconic acid(97-65-4) IR2
Product NameItaconic acid
CAS97-65-4
Molecular FormulaC5H6O4
Molecular Weight130.1
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-N
SmilesC(O)(=O)C(=C)CC(O)=O
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MassMS-NW-2635 methylenesuccinic acid C5H6O4 (Mass of molecular ion: 130)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.9 15.0 3.7 17.0 2.6 18.0 12.7 25.0 1.3 26.0 3.8 27.0 9.1 28.0 8.3 29.0 15.4 30.0 1.4 31.0 6.9 34.0 1.2 36.0 2.1 37.0 6.6 38.0 13.5 39.0 100.0 40.0 82.6 41.0 91.1 42.0 35.4 43.0 16.5 44.0 5.8 45.0 48.9 46.0 2.4 47.0 1.1 53.0 4.0 55.0 4.1 56.0 3.2 57.0 17.0 58.0 42.5 59.0 1.5 60.0 5.1 66.0 1.2 67.0 5.5 68.0 50.4 69.0 12.8 71.0 2.6 73.0 2.4 84.0 18.8 85.0 24.5 86.0 58.9 87.0 2.8 112.0 36.2 113.0 6.4 130.0 5.6
90 MHz in D2O
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1H NMR 89.56 MHz C5 H6 O4 0.041 g : 0.5 ml D2O methylenesuccinic acid 
Assign. Shift(ppm)
A 6.36 B 5.88 D 3.42 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.570.00 6.365 573 527.38 5.889 468 526.63 5.881 425 306.38 3.421 1000 305.56 3.412 916
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
