4949-44-4

丙酰乙酸乙酯(4949-44-4)紅外圖譜(IR1)

產(chǎn)品名稱:丙酰乙酸乙酯

CAS:4949-44-4

分子式:C7H12O3

分子量: 144.17

InChI:InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3

InChIKey: UDRCONFHWYGWFI-UHFFFAOYSA-N

Smiles:C(OCC)(=O)CC(=O)CC

Mass

MS-NW-9306          
ethyl 3-oxovalerate
C7H12O3             (Mass of molecular ion:    144)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       3.0
      26.0       2.7
      27.0      18.9
      28.0       7.4
      29.0      76.2
      30.0       2.4
      31.0       9.1
      39.0       2.0
      41.0       4.4
      42.0      12.2
      43.0      46.0
      44.0       2.4
      45.0       7.4
      46.0       1.7
      53.0       1.1
      55.0       2.9
      56.0       6.0
      57.0     100.0
      58.0       4.6
      60.0       5.5
      61.0       2.2
      69.0      12.8
      70.0       3.0
      71.0       1.0
      72.0       3.7
      73.0       2.1
      87.0      14.4
      88.0       3.8
      98.0       8.4
      99.0      14.2
     101.0       1.0
     115.0      21.3
     116.0       3.3
     144.0      18.9
     145.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₂ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl 3-oxovalerate

    Assign.     Shift(ppm)

      A             4.195
      B             3.455
      C             2.583
      D             1.282
      E             1.084

     Hz     ppm     Int.

   1687.13   4.222    184
   1685.67   4.218     40
   1682.98   4.212     35
   1679.93   4.204    501
   1678.47   4.200     87
   1675.90   4.194     35
   1672.73   4.186    515
   1671.39   4.183     86
   1665.65   4.168    192
   1664.31   4.165     31
   1380.86   3.456   1000
   1043.46   2.611    160
   1036.13   2.593    438
   1028.81   2.575    456
   1021.61   2.557    172
    519.53   1.300    549
    512.82   1.284    863
    512.45   1.283    976
    507.08   1.269     59
    505.25   1.265    564
    439.45   1.100    539
    436.77   1.093     44
    436.28   1.092     43
    432.25   1.082    965
    424.93   1.064    544

in CDCl3