(E)-4-(2-Furanyl)-3-butene-2-one(41438-24-8) MS

Product Name(E)-4-(2-Furanyl)-3-butene-2-one

CAS 41438-24-8

Molecular FormulaC8H8O2

Molecular Weight136.15

InChIInChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+

InChIKey GBKGJMYPQZODMI-SNAWJCMRSA-N

SmilesCC(=O)/C=C/C1=CC=CO1

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Mass

MS-NW-8673          
trans-furfurylideneacetone
C8H8O2              (Mass of molecular ion:    136)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      15.0       3.5
      26.0       1.5
      27.0       2.7
      28.0       2.2
      29.0       2.2
      37.0       2.1
      38.0       6.0
      39.0      31.6
      40.0       2.0
      42.0       1.6
      43.0      54.4
      44.0       1.2
      50.0       3.1
      51.0       4.8
      52.0       1.5
      53.0       3.6
      54.0       3.5
      55.0       1.1
      60.5       3.5
      61.0       1.7
      62.0       3.5
      63.0      10.0
      64.0       4.1
      65.0      74.5
      66.0       6.0
      77.0       4.8
      78.0       1.0
      79.0       5.1
      80.0       1.1
      81.0       1.4
      82.0       2.9
      92.0       1.8
      93.0      17.6
      94.0      46.8
      95.0       3.9
     107.0       3.9
     108.0       3.5
     121.0     100.0
     122.0       7.9
     135.0       4.3
     136.0      65.2
     137.0       6.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₈ O₂	0.027 g : 0.5 ml CDCl₃
trans-furfurylideneacetone

    Assign.     Shift(ppm)

      A             7.505
      B             7.280
      C             6.672
      D             6.621
      E             6.491
      F             2.328
     
     J(B,D)=16.0HZ
     J(C,E)=3.4HZ
     J(A,E)=1.7HZ

     Hz     ppm     Int.

   3000.24   7.508    139
   2999.63   7.506    127
   2999.02   7.505    138
   2917.97   7.302    137
   2901.98   7.262    155
   2668.21   6.677    120
   2664.79   6.668    131
   2653.81   6.641    145
   2637.82   6.601    129
   2596.80   6.498    119
   2595.09   6.494    122
   2593.38   6.490    113
   2591.67   6.485    107
    930.42   2.329   1000

in CDCl3

KBr disc

nujol mull

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