7-Methoxycoumarin(531-59-9) MS

Product Name7-Methoxycoumarin

CAS 531-59-9

Molecular FormulaC10H8O3

Molecular Weight176.17

InChIInChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

InChIKey LIIALPBMIOVAHH-UHFFFAOYSA-N

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

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7-Methoxycoumarin(531-59-9) MS
Mass

MS-NW-7447          
7-methoxy-2-chromenone
C10H8O3             (Mass of molecular ion:    176)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       1.5
      18.0       2.0
      27.0       1.1
      28.0       2.2
      37.0       1.5
      38.0       2.9
      39.0       4.6
      44.5       2.3
      45.0       1.0
      49.0       1.0
      50.0       5.5
      51.0      14.9
      52.0       1.0
      52.5       1.0
      53.0       1.5
      59.0       1.0
      61.0       2.3
      62.0       5.2
      63.0       9.7
      64.0       2.1
      65.0       1.3
      69.0       4.4
      74.0       4.3
      75.0       1.1
      76.0       3.4
      77.0      15.2
      78.0       1.6
      79.0       2.0
      87.0       1.3
      88.0       1.9
      89.0       6.3
      90.0       3.3
      91.0       3.4
     105.0       9.7
     118.0       1.5
     119.0       1.6
     120.0       2.6
     133.0      62.2
     134.0       6.8
     145.0       1.0
     148.0      66.8
     149.0       6.9
     162.0       1.4
     176.0     100.0
     177.0      11.8
     178.0       1.7

90 MHz in CDCl3

7-Methoxycoumarin(531-59-9) MS

¹H NMR	89.56 MHz
C₁₀ H₈ O₃	0.037 g : 0.5 ml CDCl₃
7-methoxy-2-chromenone

    Assign.     Shift(ppm)

      A             7.646
      B             7.372
      C             6.831
      D             6.801
      E             6.250
      F             3.872
     
     J(A,E)=9.5HZ

     Hz     ppm     Int.

    689.69   7.701    121
    680.19   7.595    141
    665.56   7.432     80
    663.81   7.412     34
    658.38   7.352     62
    656.44   7.330    110
    618.31   6.904     80
    615.88   6.877    132
    612.69   6.842     27
    610.06   6.812    111
    608.63   6.796    290
    563.81   6.296    175
    554.38   6.191    151
    350.50   3.914     29
    346.81   3.873   1000
    342.88   3.829     26

in CDCl3