5436-21-5

4,4-二甲氧基-2-丁酮(5436-21-5)质谱(MS)

产品名称:4,4-二甲氧基-2-丁酮

CAS:5436-21-5

分子式:C6H12O3

分子量: 132.16

InChI:InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

InChIKey: PJCCSZUMZMCWSX-UHFFFAOYSA-N

Smiles:CC(=O)CC(OC)OC

Mass

MS-NW-1041          
4,4-dimethoxy-2-butanone
C6H12O3             (Mass of molecular ion:    132)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      14.0       1.2
      15.0      10.7
      18.0       2.0
      26.0       1.2
      27.0       5.0
      28.0       2.6
      29.0       6.5
      31.0      11.7
      32.0       3.1
      33.0       1.4
      39.0       1.5
      41.0       1.3
      42.0       4.4
      43.0     100.0
      44.0       2.5
      45.0       1.3
      47.0      11.4
      53.0       1.0
      57.0       1.6
      58.0       7.0
      59.0       6.4
      71.0       1.5
      75.0      52.5
      76.0       1.9
      85.0      24.2
      86.0       1.2
      89.0       1.1
     100.0       3.3
     101.0      12.2
     117.0       9.4
     132.0       1.4

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₃	0.04 ml : 0.5 ml CDCl₃
4,4-dimethoxy-2-butanone

    Assign.     Shift(ppm)

      A             4.791
      B             3.362
      C             2.741
      D             2.185

     Hz     ppm     Int.

    434.81   4.855     30
    429.25   4.793     63
    423.69   4.731     33
    301.06   3.362   1000
    248.25   2.772     96
    242.69   2.710     89
    195.69   2.186    349

¹H NMR	300 MHz
C₆ H₁₂ O₃	in CCl₄
4,4-dimethoxy-2-butanone

    Parameter     ppm  Hz

      D(A)         2.08
     
      D(B)         2.58
      D(C)         4.65
       J(B,C)          5.6
     
      D(D)         3.27
     
     GEORGE,W.O. & MANSELL,V.G. J.CHEM.SOC. B 1968, 132

     Hz     ppm     Int.

   1400.62   4.669     41
   1395.02   4.650     83
   1389.44   4.631     43
    981.00   3.270   1000
    776.80   2.589    169
    771.20   2.571    166
    624.00   2.080    500

in CDCl3