異丁酸丁酯(97-87-0)質(zhì)譜(MS)

產(chǎn)品名稱:異丁酸丁酯

CAS:97-87-0

分子式:C8H16O2

分子量: 144.21

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

InChIKey: JSLCOZYBKYHZNL-UHFFFAOYSA-N

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

Mass

MS-NW-0910          
butyl isobutyrate
C8H16O2             (Mass of molecular ion:    144)

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

      26.0       1.5
      27.0      18.6
      28.0       6.6
      29.0      26.5
      31.0       2.2
      39.0      10.4
      40.0       2.0
      41.0      49.0
      42.0       8.1
      43.0     100.0
      44.0       3.4
      45.0       1.1
      55.0       8.2
      56.0      47.7
      57.0      43.9
      58.0       1.8
      59.0       1.0
      70.0       1.4
      71.0      95.5
      72.0       4.6
      73.0       4.9
      88.0       3.0
      89.0      61.5
      90.0       2.8
     101.0       4.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
butyl isobutyrate

    Assign.     Shift(ppm)

      A             4.070
      B             2.511
      C             1.57
      D             1.38
      E             1.166
      F             0.95

     Hz     ppm     Int.

    371.00   4.143     93
    364.56   4.071    242
    358.19   4.000    121
    234.13   2.615     47
    227.19   2.537     65
    220.06   2.458     59
    213.31   2.382     34
    151.88   1.696     30
    145.50   1.625     58
    145.19   1.622     58
    143.13   1.599     46
    139.56   1.559     67
    139.00   1.553     69
    137.50   1.536     64
    133.75   1.494     74
    129.56   1.447     39
    128.00   1.430     56
    126.25   1.410     50
    122.44   1.368     60
    119.44   1.334     52
    116.06   1.296     30
    113.06   1.263     45
    107.63   1.202   1000
    100.69   1.125    836
     91.31   1.020    140
     90.63   1.012    141
     84.00   0.938    307
     82.50   0.922     87
     77.81   0.869     42
     76.44   0.854     56
     74.44   0.832     33

in CDCl3