8-Methoxypsoralen(298-81-7) IR1

Product Name8-Methoxypsoralen

CAS 298-81-7

Molecular FormulaC12H8O4

Molecular Weight216.19

InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

InChIKey QXKHYNVANLEOEG-UHFFFAOYSA-N

SmilesC1(=O)OC2=C(OC)C3OC=CC=3C=C2C=C1

Request For Quotation

¹HNMR

IR1

Raman

8-Methoxypsoralen(298-81-7) IR1
Mass

MS-NW-1990          
xanthotoxin
C12H8O4             (Mass of molecular ion:    216)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       1.3
      18.0       1.6
      28.0       2.0
      37.0       1.1
      38.0       1.6
      39.0       2.9
      43.0       1.2
      44.0       1.4
      44.5       4.7
      50.0       2.5
      51.0       4.9
      53.0       1.2
      61.0       1.4
      62.0       4.4
      63.0      10.9
      72.5       1.9
      74.0       1.9
      75.0       2.3
      77.0       1.3
      79.0       1.3
      86.0       1.2
      87.0       1.6
      88.0       1.9
      89.0      16.4
      90.0       1.5
     102.0       1.2
     108.0       2.2
     117.0       1.6
     129.0       1.5
     131.0       1.6
     145.0      13.2
     146.0       1.3
     158.0       1.6
     159.0       1.1
     160.0       1.1
     171.0       1.2
     173.0      36.0
     174.0       4.1
     187.0       2.3
     188.0       8.3
     189.0       1.0
     201.0      23.8
     202.0       3.0
     215.0       1.6
     216.0     100.0
     217.0      13.3
     218.0       1.6

90 MHz in CDCl3

8-Methoxypsoralen(298-81-7) IR1

¹H NMR	89.56 MHz
C₁₂ H₈ O₄	0.031 g : 0.5 ml CDCl₃
xanthotoxin

    Assign.     Shift(ppm)

      A             7.764
      B             7.689
      C             7.346
      D             6.818
      E             6.363
      F             4.293
     
     J(A,E)=9.6HZ. J(B,D)=2.2HZ.

     Hz     ppm     Int.

    700.19   7.819     70
    699.81   7.814     69
    690.56   7.711     78
    690.19   7.707     91
    689.81   7.703     90
    687.56   7.678     84
    657.81   7.345    104
    611.75   6.831    119
    609.50   6.806    114
    574.44   6.415     80
    574.06   6.410     85
    564.81   6.307     71
    564.44   6.303     68
    384.44   4.293   1000

KBr disc