539-90-2

丁酸异丁酯(539-90-2)质谱(MS)

产品名称:丁酸异丁酯

CAS:539-90-2

分子式:C8H16O2

分子量: 144.21

InChI:InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

InChIKey: RGFNRWTWDWVHDD-UHFFFAOYSA-N

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

Mass

MS-NW-0907          
isobutyl butyrate
C8H16O2             (Mass of molecular ion:    144)

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

      27.0      11.9
      28.0       2.4
      29.0      11.5
      31.0       1.3
      39.0       7.5
      40.0       1.2
      41.0      24.2
      42.0       3.4
      43.0      48.0
      44.0       1.6
      55.0       2.7
      56.0      35.8
      57.0      19.5
      60.0       5.4
      70.0       1.5
      71.0     100.0
      72.0       4.7
      73.0       4.2
      88.0       3.0
      89.0      12.1
     101.0       4.9
     114.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
isobutyl butyrate

    Assign.     Shift(ppm)

      A             3.857
      B             2.285
      C             1.86
      D             1.69
      E             0.95
      F             0.936

     Hz     ppm     Int.

    348.94   3.897    368
    342.38   3.823    398
    213.56   2.385     67
    212.50   2.373     73
    205.56   2.296    154
    198.88   2.221    124
    198.13   2.213    128
    179.44   2.004     41
    172.63   1.928     53
    167.19   1.867     44
    166.06   1.855     51
    160.56   1.793     52
    159.50   1.781     84
    158.38   1.769     30
    153.88   1.719     50
    152.88   1.708    119
    151.81   1.696     62
    145.88   1.629     79
    145.13   1.621     70
    144.63   1.615     93
    139.31   1.556     30
    137.94   1.541     64
     93.06   1.040    111
     92.38   1.032    199
     86.69   0.968   1000
     85.50   0.955    480
     84.88   0.948    280
     80.13   0.895    734
     77.88   0.870    161
     76.81   0.858     84

in CDCl3