4437-51-8

3,4-Hexanedione(4437-51-8) MS

Product Name3,4-Hexanedione

CAS 4437-51-8

Molecular FormulaC6H10O2

Molecular Weight114.14

InChIInChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

InChIKey KVFQMAZOBTXCAZ-UHFFFAOYSA-N

SmilesCCC(=O)C(=O)CC

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3,4-Hexanedione(4437-51-8) MS
Mass

MS-NW-4263          
bipropionyl
C6H10O2             (Mass of molecular ion:    114)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.4
      26.0       2.9
      27.0      15.5
      28.0       4.9
      29.0      75.0
      30.0       2.1
      39.0       1.1
      41.0       2.3
      42.0       1.2
      43.0       1.7
      55.0       1.4
      56.0       1.2
      57.0     100.0
      58.0       4.3
      69.0       1.8
     114.0       9.7
     153.0       3.2

90 MHz in CDCl3

3,4-Hexanedione(4437-51-8) MS

¹H NMR	89.56 MHz
C₆ H₁₀ O₂	0.04 ml : 0.5 ml CDCl₃
bipropionyl

    Assign.     Shift(ppm)

      A             2.777
      B             1.095

     Hz     ppm     Int.

    260.44   2.908    124
    259.94   2.903    120
    252.81   2.823    453
    246.06   2.748    302
    245.50   2.742    521
    238.69   2.666    173
    238.25   2.661    165
    104.69   1.169    510
    103.38   1.155     59
    102.50   1.145     28
     97.63   1.091   1000
     95.38   1.065     35
     90.25   1.008    406

in CDCl3