2-Methylsuccinic acid(498-21-5) IR2
Product Name2-Methylsuccinic acid
CAS498-21-5
Molecular FormulaC5H8O4
Molecular Weight132.11
InChIInChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKey WXUAQHNMJWJLTG-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)CC(O)=O
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MassMS-NW-1706 methylsuccinic acid C5H8O4 (Mass of molecular ion: 132)
Source Temperature: 180 °C Sample Temperature: 130 °C Direct, 75 eV
14.0 1.5 15.0 4.1 17.0 3.4 18.0 15.1 19.0 1.6 25.0 1.0 26.0 7.0 27.0 39.0 28.0 5.6 29.0 5.8 31.0 6.0 37.0 4.2 38.0 6.9 39.0 37.9 40.0 11.6 41.0 81.4 42.0 100.0 43.0 33.7 44.0 3.1 45.0 41.4 46.0 3.2 47.0 1.5 53.0 2.3 55.0 33.2 56.0 1.8 57.0 3.0 58.0 13.3 59.0 3.3 60.0 18.1 63.0 5.3 68.0 5.3 69.0 22.0 70.0 12.8 71.0 2.4 73.0 73.7 74.0 2.7 81.0 1.1 83.0 1.2 85.0 2.7 86.0 64.1 87.0 13.7 88.0 9.1 97.0 1.0 99.0 1.4 114.0 39.6 115.0 7.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H8 O4 0.037 g : 0.5 ml DMSO-d6 methylsuccinic acid 
Assign. Shift(ppm)
A 12.2 B 2.668 C *1 2.502 D *1 2.309 E 1.102 J(B,C)=8.4HZ J(B,D)=5.7HZ J(C,D)=-16.7HZ
Hz ppm Int.4861.05 12.164 47 1077.39 2.696 64 1071.52 2.682 89 1070.06 2.678 96 1069.14 2.676 97 1064.38 2.664 99 1063.28 2.661 108 1061.82 2.657 94 1056.14 2.643 86 1048.99 2.625 24 1012.54 2.534 192 1004.30 2.513 315 995.88 2.492 245 987.45 2.471 202 932.32 2.333 225 926.64 2.319 218 915.65 2.292 159 909.97 2.277 143 444.18 1.112 1000 437.04 1.094 958
in DMSO-d6
in D2O
KBr disc
nujol mull
