(S)-(+)-CITRAMALIC ACID(6236-09-5) IR1
Product Name(S)-(+)-CITRAMALIC ACID
CAS6236-09-5
Molecular FormulaC5H8O5
Molecular Weight148.11
InChIInChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
InChIKey XFTRTWQBIOMVPK-YFKPBYRVSA-N
SmilesC(O)(=O)[C@](O)(C)CC(O)=O
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MassMS-IW-1757 (S)-(+)-2-hydroxy-2-methylsuccinic acid C5H8O5 (Mass of molecular ion: 148)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 4.7 18.0 1.4 27.0 2.7 28.0 2.6 29.0 3.8 31.0 3.1 36.0 1.3 38.0 1.1 39.0 5.9 40.0 1.6 41.0 6.9 42.0 9.9 43.0 100.0 44.0 6.1 45.0 10.3 47.0 1.1 57.0 1.8 58.0 10.5 60.0 8.9 61.0 9.2 68.0 1.8 69.0 3.5 71.0 2.1 85.0 66.1 86.0 8.4 87.0 5.3 89.0 1.1 103.0 76.0 104.0 4.5 115.0 2.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H8 O5 0.044 g : 0.5 ml DMSO-d6 (S)-(+)-2-hydroxy-2-methylsuccinic acid 
Assign. Shift(ppm)
A 12. B 5. C *1 2.691 D *1 2.51 E 1.311
Hz ppm Int.1084.66 2.715 175 1069.06 2.675 245 1009.44 2.526 279 993.84 2.487 185 524.17 1.312 1000 513.70 1.286 22 513.27 1.285 22
in DMSO-d6
KBr disc
nujol mull
