3375-38-0

1,4-Dibenzoylbutane(3375-38-0) IR2

Product Name1,4-Dibenzoylbutane

CAS 3375-38-0

Molecular FormulaC18H18O2

Molecular Weight266.33

InChIInChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

InChIKey VRBLNWVVFVBNRK-UHFFFAOYSA-N

SmilesC(C1=CC=CC=C1)(=O)CCCCC(C1=CC=CC=C1)=O

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1,4-Dibenzoylbutane(3375-38-0) IR2
Mass

MS-NW-6491          
1,4-dibenzoylbutane
C18H18O2            (Mass of molecular ion:    266)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       3.0
      27.0       1.2
      39.0       1.4
      41.0       1.0
      50.0       1.7
      51.0       7.7
      55.0       1.6
      76.0       1.3
      77.0      40.1
      78.0       4.9
      91.0       2.1
     105.0     100.0
     106.0       8.3
     119.0       2.2
     120.0      35.1
     121.0       4.1
     128.0       1.2
     131.0       1.0
     133.0       3.2
     134.0       3.5
     143.0       1.1
     144.0       1.2
     145.0       5.6
     146.0      59.9
     147.0      13.7
     148.0       1.2
     161.0       1.8
     238.0       3.1
     247.0       1.5
     248.0       2.4
     266.0       2.9

90 MHz in CDCl3

1,4-Dibenzoylbutane(3375-38-0) IR2

¹H NMR	89.56 MHz
C₁₈ H₁₈ O₂	0.041 g : 0.5 ml CDCl₃
1,4-dibenzoylbutane

    Assign.     Shift(ppm)

      A             7.94
      B             7.54
      C             7.45
      D             3.01
      E             1.83
     
     CALCULATED BY LAOCN PROGRUM.

     Hz     ppm     Int.

    720.00   8.040     63
    717.13   8.008    563
    715.44   7.989    610
    713.69   7.969    317
    712.75   7.959    245
    711.75   7.948    233
    709.81   7.926    488
    707.44   7.900    853
    706.00   7.883    184
    704.13   7.863     45
    703.38   7.854     48
    703.25   7.853     48
    684.56   7.644     69
    682.81   7.625     73
    678.06   7.572    185
    676.56   7.555    237
    674.81   7.535    163
    673.44   7.520    508
    672.25   7.507   1000
    671.38   7.497    979
    670.06   7.482    523
    668.94   7.470    578
    666.50   7.442    317
    665.56   7.432    360
    664.81   7.424    520
    664.38   7.419    559
    662.50   7.398    100
    661.69   7.389     98
    661.06   7.382    118
    659.44   7.364    186
    657.75   7.345     85
    655.94   7.325    117
    281.25   3.141     48
    277.88   3.103    163
    276.81   3.091    171
    275.75   3.079    165
    273.88   3.059    212
    271.06   3.027    479
    268.81   3.002    291
    266.81   2.980    191
    265.44   2.964    215
    264.13   2.950    263
    262.00   2.926     53
    261.25   2.918     65
    260.88   2.913     67
    174.38   1.948     49
    171.38   1.914    234
    170.13   1.900    162
    167.44   1.870    279
    164.50   1.837    656
    160.56   1.793    321
    158.94   1.775    155
    157.50   1.759    200
    154.75   1.728     45
    154.63   1.727     45
    154.06   1.721     45

in CDCl3