765-70-8

3-Methyl-1,2-cyclopentanedione(765-70-8) MS

Product Name3-Methyl-1,2-cyclopentanedione

CAS 765-70-8

Molecular FormulaC6H8O2

Molecular Weight112.13

InChIInChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

InChIKey OACYKCIZDVVNJL-UHFFFAOYSA-N

SmilesC1(=O)CCC(C)C1=O

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3-Methyl-1,2-cyclopentanedione(765-70-8) MS
Mass

MS-NW-1239          
2-hydroxy-3-methyl-2-cyclopenten-1-one
C6H8O2              (Mass of molecular ion:    112)

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

      15.0       2.6
      18.0       1.5
      26.0       4.9
      27.0      21.0
      28.0       6.4
      29.0       8.6
      31.0       1.9
      37.0       1.7
      38.0       3.1
      39.0      18.5
      40.0       5.1
      41.0      41.8
      42.0       8.0
      43.0      28.1
      44.0       4.6
      45.0       1.1
      50.0       3.3
      51.0       3.5
      52.0       1.7
      53.0       5.1
      54.0       3.0
      55.0      27.6
      56.0      18.0
      57.0       4.0
      65.0       3.3
      66.0       6.4
      67.0       1.5
      69.0      43.3
      70.0       5.2
      71.0       2.5
      82.0       1.1
      83.0      22.9
      84.0      21.8
      85.0       1.3
      97.0       6.5
     111.0       4.6
     112.0     100.0
     113.0       7.0

90 MHz in CDCl3

3-Methyl-1,2-cyclopentanedione(765-70-8) MS

¹H NMR	89.56 MHz
C₆ H₈ O₂	0.046 g : 0.5 ml CDCl₃
2-hydroxy-3-methyl-2-cyclopenten-1-one

    Assign.     Shift(ppm)

      A             6.69
      B             2.43
      C             2.019

     Hz     ppm     Int.

    599.38   6.693     77
    219.88   2.456     28
    218.69   2.442    135
    217.56   2.430   1000
    212.19   2.370     25
    181.44   2.026    370
    180.94   2.021    760
    180.38   2.015    369

in CDCl3