476-66-4

Ellagic acid(476-66-4) IR1

Product NameEllagic acid

CAS 476-66-4

Molecular FormulaC14H6O8

Molecular Weight302.19

InChIInChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-N

SmilesC1(=O)OC2=C(O)C(O)=CC3C(=O)OC4=C(C2=3)C1=CC(O)=C4O

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¹HNMR

IR1

IR2

Ellagic acid(476-66-4) IR1
Mass

MS-NW-9105          
2,3,7,8-tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione
C14H6O8 2H2O        (Mass of molecular ion:    302)

   Source Temperature: 230 °C
   Sample Temperature: 240 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.4
      28.0       4.7
      29.0       1.2
      39.0       1.3
      44.0       1.9
      50.0       1.3
      51.0       3.1
      52.0       1.2
      52.5       1.0
      53.0       2.5
      58.0       1.4
      62.0       1.3
      63.0       1.7
      66.0       1.1
      67.0       1.2
      69.0       1.3
      74.0       1.6
      75.0       1.9
      76.0       1.6
      77.0       3.6
      78.0       4.6
      86.0       2.4
      87.0       1.6
      88.0       1.2
      91.0       1.1
      95.0       1.4
     105.0       2.6
     106.0       1.7
     116.0       1.1
     123.0       1.5
     133.0       1.5
     134.0       1.9
     137.0       1.8
     144.0       1.1
     151.0       4.2
     161.0       1.4
     162.0       6.7
     172.0       1.4
     189.0       2.7
     190.0       6.7
     217.0       1.6
     218.0       4.3
     228.0       5.5
     245.0       1.1
     246.0       7.4
     247.0       1.0
     273.0       2.5
     301.0       4.3
     302.0     100.0
     303.0      15.7
     304.0       2.8