569-77-7

PURPUROGALLIN(569-77-7) IR1

Product NamePURPUROGALLIN

CAS 569-77-7

Molecular FormulaC11H8O5

Molecular Weight220.18

InChIInChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

InChIKey WDGFFVCWBZVLCE-UHFFFAOYSA-N

SmilesC12=C(O)C(O)=C(O)C=C1C=CC=C(O)C2=O

Request For Quotation

¹HNMR

¹³CNMR

IR1

PURPUROGALLIN(569-77-7) IR1
Mass

MS-NW-2484          
2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one
C11H8O5             (Mass of molecular ion:    220)

   Source Temperature: 210 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       4.2
      18.0      24.0
      27.0       1.9
      28.0      17.1
      29.0       2.7
      37.0       1.5
      38.0       2.6
      39.0       8.2
      43.0       1.2
      44.0       3.5
      44.5       1.5
      49.0       1.0
      50.0       5.6
      51.0       6.5
      52.0       2.3
      53.0       4.3
      55.0       1.7
      58.0       1.5
      58.5       1.5
      59.0       3.0
      61.0       1.5
      62.0       4.2
      63.0      12.0
      64.0       4.0
      65.0       2.0
      66.0       1.8
      67.0       1.2
      69.0       1.8
      72.5       1.5
      73.0       1.6
      74.0       3.1
      75.0       2.9
      76.0       1.8
      77.0       3.9
      78.0       3.2
      79.0       1.6
      87.0       2.6
      88.0       2.9
      89.0      23.2
      90.0      12.3
      91.0       1.8
      92.0       2.1
      96.0       6.2
     100.0       3.0
     101.0       1.6
     104.0       1.4
     105.0       1.8
     107.0       1.9
     110.0       3.7
     116.0       1.2
     117.0       2.0
     118.0      29.2
     119.0       3.2
     120.0       1.8
     126.0       1.1
     128.0       2.4
     134.0       1.9
     145.0       6.6
     146.0      25.8
     147.0       3.9
     162.0       1.3
     163.0       8.4
     164.0       1.6
     173.0       1.0
     190.0       1.0
     191.0       4.1
     192.0      88.1
     193.0      10.2
     194.0       1.4
     220.0     100.0
     221.0      12.0
     222.0       1.8

400 MHz in DMSO-d6

PURPUROGALLIN(569-77-7) IR1

¹H NMR	399.65 MHz
C₁₁ H₈ O₅	0.036 g : 0.5 ml DMSO-d₆
2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one

    Assign.     Shift(ppm)

      A            15.36
      B     *1     10.64
      C     *1      9.49
      D     *1      9.43
      E             7.377
      F             7.108
      G             6.942
      J             6.765

     Hz     ppm     Int.

   6140.38  15.365   1000
   4252.44  10.641     97
   3803.22   9.517     31
   3802.49   9.515     33
   3798.83   9.506     44
   3794.43   9.495     58
   3793.95   9.494     58
   3792.72   9.491     56
   3792.24   9.489     56
   3791.75   9.488     55
   3790.53   9.485     53
   3788.33   9.480     48
   3786.13   9.474     42
   3784.18   9.469     37
   3783.69   9.468     37
   3783.20   9.467     36
   3781.74   9.463     34
   3780.76   9.461     34
   3780.27   9.459     34
   3779.30   9.457     35
   3778.32   9.455     35
   3777.83   9.453     36
   3767.82   9.428    168
   2954.35   7.393    259
   2943.12   7.365    279
   2845.95   7.122    305
   2836.67   7.098    347
   2774.66   6.943    640
   2714.11   6.792    217
   2704.59   6.768    213
   2702.64   6.763    228
   2693.12   6.739    188

in DMSO-d6