2052-15-5

乙酰丙酸丁酯(2052-15-5)红外图谱(IR1)

产品名称:乙酰丙酸丁酯

CAS:2052-15-5

分子式:C9H16O3

分子量: 172.22

InChI:InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

InChIKey: ISBWNEKJSSLXOD-UHFFFAOYSA-N

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

Mass

MS-NW-9445          
butyl 4-oxovalerate
C9H16O3             (Mass of molecular ion:    172)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       3.1
      27.0       8.0
      28.0       7.2
      29.0      17.8
      30.0       1.1
      31.0       1.1
      39.0       3.5
      41.0      19.1
      42.0       3.4
      43.0      80.8
      44.0       2.3
      45.0       1.0
      55.0       7.9
      56.0      24.3
      57.0      21.7
      58.0       2.6
      61.0       2.0
      71.0      12.7
      72.0       3.2
      73.0       7.6
      74.0      44.7
      75.0      13.3
      81.0       1.4
      98.0       7.1
      99.0     100.0
     100.0       6.5
     101.0      23.2
     102.0       1.1
     116.0       1.0
     117.0      12.6
     130.0       8.9
     157.0       4.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₆ O₃	0.05 ml : 0.5 ml CDCl₃
butyl 4-oxovalerate

    Assign.     Shift(ppm)

      A             4.072
      B             2.756
      C             2.568
      D             2.192
      E             1.607
      F             1.383
      G             0.934

     Hz     ppm     Int.

   1634.16   4.089    210
   1627.44   4.073    402
   1620.85   4.056    218
   1108.76   2.775    139
   1102.29   2.759    266
   1095.58   2.742    204
   1032.23   2.583    228
   1025.51   2.567    309
   1019.17   2.551    156
    876.10   2.193   1000
    656.98   1.644     46
    649.90   1.627    118
    647.34   1.620     47
    642.94   1.609    146
    640.75   1.604     84
    635.13   1.590    129
    628.42   1.573     61
    570.43   1.428     34
    562.99   1.409     99
    557.37   1.395     62
    555.42   1.390    138
    550.05   1.377     63
    547.85   1.371    144
    540.53   1.353     94
    380.49   0.953    344
    373.05   0.934    630
    365.72   0.916    305

in CDCl3