539-88-8

乙酰丙酸乙酯(539-88-8)核磁圖(¹³CNMR)

產(chǎn)品名稱:乙酰丙酸乙酯

CAS:539-88-8

分子式:C7H12O3

分子量: 144.17

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

InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N

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

Mass

MS-NW-8885          
ethyl 4-oxovalerate
C7H12O3             (Mass of molecular ion:    144)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       3.9
      26.0       1.5
      27.0       9.3
      28.0       7.5
      29.0      17.4
      30.0       1.7
      31.0       1.5
      39.0       1.1
      41.0       1.3
      42.0       4.7
      43.0     100.0
      44.0       2.7
      45.0       9.1
      55.0      10.9
      56.0       7.1
      57.0       7.7
      58.0       1.8
      61.0       1.1
      71.0      13.0
      72.0       1.3
      73.0      14.4
      74.0      20.7
      75.0       5.2
      81.0       1.4
      98.0      12.0
      99.0      69.1
     100.0       4.6
     101.0      18.6
     102.0      23.5
     103.0       1.8
     116.0       1.1
     129.0      21.5
     130.0       1.5
     144.0       2.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂ O₃	0.04 ml : 0.5 ml CDCl₃
ethyl 4-oxovalerate

    Assign.     Shift(ppm)

      A             4.126
      B             2.74
      C             2.58
      D             2.190
      E             1.255

     Hz     ppm     Int.

    380.69   4.251     71
    373.38   4.170    227
    366.25   4.090    237
    359.25   4.012     83
    252.56   2.821     38
    250.31   2.795     36
    246.75   2.756    121
    241.75   2.700    144
    241.06   2.692    149
    235.13   2.626    180
    234.13   2.615    146
    230.00   2.569    114
    229.31   2.561    137
    225.69   2.520     41
    223.63   2.497     46
    220.88   2.467     33
    196.19   2.191   1000
    119.31   1.333    310
    112.25   1.254    677
    105.06   1.174    271

in CDCl3