(S)-(-)-Methylsuccinic acid(2174-58-5) MS
Product Name(S)-(-)-Methylsuccinic acid
CAS2174-58-5
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)/t3-/m0/s1
InChIKey WXUAQHNMJWJLTG-VKHMYHEASA-N
SmilesC(O)(=O)[C@@H](C)CC(O)=O
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MassMS-IW-9072 (S)-(-)-methylsuccinic acid C5H8O4 (Mass of molecular ion: 132)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
14.0 1.0 15.0 2.2 17.0 5.1 18.0 24.2 26.0 4.8 27.0 17.8 28.0 5.9 29.0 2.9 31.0 1.5 37.0 2.5 38.0 3.9 39.0 17.4 40.0 7.8 41.0 40.7 42.0 100.0 43.0 17.9 44.0 1.9 45.0 22.9 46.0 1.1 53.0 1.1 55.0 13.1 58.0 4.8 60.0 6.0 63.0 2.5 68.0 1.8 69.0 8.0 70.0 10.2 71.0 1.2 73.0 22.1 85.0 1.1 86.0 27.6 87.0 5.3 88.0 2.2 114.0 16.6 115.0 4.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H8 O4 0.040 g : 0.5 ml DMSO-d6 (S)-(-)-methylsuccinic acid 
Assign. Shift(ppm)
A 12.2 B 2.666 C *1 2.500 D *1 2.307 E 1.101 SIGNAL C OVERLAPPED BY SOLVENT PEAKS
Hz ppm Int.4861.97 12.166 79 1077.02 2.695 64 1071.16 2.681 86 1069.69 2.677 94 1068.59 2.674 99 1064.01 2.663 97 1062.92 2.660 109 1061.45 2.656 99 1055.77 2.642 90 1012.36 2.534 200 1008.70 2.524 41 1007.05 2.520 81 1005.03 2.515 123 1003.94 2.513 195 1001.74 2.507 44 995.69 2.492 263 987.27 2.471 221 931.58 2.331 238 926.09 2.318 233 914.92 2.290 172 909.42 2.276 155 444.00 1.111 1000 436.85 1.094 968
in DMSO-d6
KBr disc
nujol mull
