Welcome to chemicalbook!
+1 (818) 612-2111
Inquriy
Try our best to find the right business for you.
Do not miss inquiry messages Please log in to view all inquiry messages.

Welcome back!

Back ChemicalBook Home>CAS DataBase List>4702-32-3More Spectrum> DL-ISOCITRIC ACID LACTONE(4702-32-3) MS

DL-ISOCITRIC ACID LACTONE(4702-32-3) MS

Molecular FormulaC6H6O6

Molecular Weight174.11

InChIInChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)

InChIKey UKZDIMBDWHZXOK-UHFFFAOYSA-N

SmilesC1(OC(C(O)=O)C(C(O)=O)C1)=O


  • Mass

    MS-NW-2294          
    DL-isocitric acid gamma-lactone
    C6H6O6              (Mass of molecular ion:    174)
    

       Source Temperature: 230 °C
       Sample Temperature: 270 °C
       Direct, 75 eV
    

          12.0       2.0
          14.0       1.5
          16.0       5.0
          17.0      11.3
          18.0      49.6
          22.0       1.0
          25.0       1.4
          26.0       6.8
          27.0       9.7
          28.0      58.7
          29.0       7.2
          30.0       1.0
          37.0       3.2
          38.0       4.7
          39.0      16.9
          40.0      11.1
          41.0       6.2
          42.0       3.8
          43.0       2.5
          44.0     100.0
          45.0       5.0
          46.0       1.0
          53.0       1.3
          54.0       1.2
          55.0      13.6
          56.0       7.9
          57.0       2.2
          58.0       1.2
          66.0       1.1
          68.0       9.2
          69.0       2.1
          71.0       1.0
          73.0       1.4
          74.0       1.6
          83.0       1.3
          84.0      18.2
          85.0       1.5
          86.0       3.6
         101.0       1.8
         129.0       1.9
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C6 H6 O6 0.028 g : 0.5 ml DMSO-d6
    DL-isocitric acid gamma-lactone
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 12. B *1 5.5 C 4.211 D 3.128 E 2.560 F 2.436 J(C,D)=3.6HZ J(D,F)=4.4HZ J(E,D)=10.0HZ J(E,F)=-16.8HZ

         Hz     ppm     Int.
    

       1684.69   4.216    995
       1681.27   4.207   1000
       1407.54   3.522     64
       1259.24   3.151    235
       1254.97   3.141    391
       1251.12   3.131    318
       1249.62   3.127    323
       1245.56   3.117    389
       1241.29   3.106    259
       1038.93   2.600    344
       1029.10   2.576    316
       1025.68   2.567     72
       1022.05   2.558    558
       1012.01   2.533    591
        994.70   2.489     56
        993.84   2.487     55
        982.31   2.458    521
        977.82   2.447    560
        965.42   2.416    340
        960.94   2.405    301
    

in DMSO-d6



KBr disc



nujol mull





DL-ISOCITRIC ACID LACTONE(4702-32-3) MS Atlas of Related Products

×