305-01-1

Esculetin(305-01-1) MS

Product NameEsculetin

CAS 305-01-1

Molecular FormulaC9H6O4

Molecular Weight178.14

InChIInChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

InChIKey ILEDWLMCKZNDJK-UHFFFAOYSA-N

SmilesC1(=O)OC2=CC(O)=C(O)C=C2C=C1

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Esculetin(305-01-1) MS
Mass

MS-NW-9897          
6,7-dihydroxy-2-chromenone
C9H6O4              (Mass of molecular ion:    178)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.6
      27.0       1.3
      28.0       4.6
      29.0       1.2
      37.0       1.0
      38.0       3.5
      39.0       5.1
      40.0       1.8
      41.0       1.4
      42.0       3.0
      43.0       1.4
      47.0       3.4
      49.0       1.0
      50.0       7.1
      51.0       9.7
      52.0       4.6
      53.0       6.6
      54.0       1.3
      55.0       1.3
      61.0       2.0
      62.0       1.5
      63.0       2.0
      65.0       4.0
      66.0       5.9
      69.0      12.6
      70.0       1.4
      74.0       1.3
      75.0      10.4
      76.0       8.1
      77.0       1.7
      79.0       5.4
      80.0       3.4
      81.0       2.5
      89.0       2.0
      93.0       1.0
      94.0       7.9
     104.0       5.6
     108.0       1.2
     109.0       1.0
     121.0       5.0
     122.0       3.2
     132.0       3.2
     149.0       1.9
     150.0      59.7
     151.0       5.4
     177.0       2.4
     178.0     100.0
     179.0      13.5
     180.0       1.6

400 MHz in DMSO-d6

Esculetin(305-01-1) MS

¹H NMR	399.65 MHz
C₉ H₆ O₄	0.038 g : 0.5 ml DMSO-d₆
6,7-dihydroxy-2-chromenone

    Assign.     Shift(ppm)

      A     *1     10.
      B     *1      9.5
      C             7.893
      D             7.021
      E             6.790
      F             6.201

     Hz     ppm     Int.

   3159.33   7.906    421
   3150.02   7.882    432
   2806.24   7.022   1000
   2713.62   6.790    846
   2483.06   6.214    649
   2473.60   6.190    661

in DMSO-d6