557-00-6

異戊酸丙酯(557-00-6)質(zhì)譜(MS)

產(chǎn)品名稱:異戊酸丙酯

CAS:557-00-6

分子式:C8H16O2

分子量: 144.21

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

InChIKey: LSJMDWFAADPNAX-UHFFFAOYSA-N

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

Mass

MS-NW-1429          
propyl isovalerate
C8H16O2             (Mass of molecular ion:    144)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       2.2
      18.0       1.4
      26.0       1.1
      27.0      20.7
      28.0       2.7
      29.0      16.4
      31.0       3.7
      39.0      12.5
      40.0       2.4
      41.0      40.5
      42.0      19.8
      43.0      56.0
      44.0       1.8
      45.0       4.8
      55.0       3.8
      56.0       5.0
      57.0      57.3
      58.0       2.9
      59.0      13.3
      60.0      43.5
      61.0      47.7
      62.0       1.2
      69.0       2.7
      71.0       2.1
      72.0       1.0
      74.0       1.7
      83.0       1.0
      85.0     100.0
      86.0       5.9
      87.0      20.4
      88.0       1.0
      99.0       1.7
     101.0       1.7
     102.0      18.8
     103.0      61.1
     104.0       3.5
     115.0       3.9
     117.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
propyl isovalerate

    Assign.     Shift(ppm)

      A             4.033
      B             2.185
      C             2.11
      D             1.652
      E             0.961
      F             0.948

     Hz     ppm     Int.

   1618.77   4.051    222
   1612.06   4.034    412
   1605.35   4.017    232
    877.81   2.197    178
    876.83   2.194    215
    870.24   2.178    405
    861.33   2.156     33
    855.10   2.140     52
    848.75   2.124     75
    847.05   2.120     38
    842.29   2.108     78
    840.82   2.104     55
    835.57   2.091     53
    834.35   2.088     53
    827.88   2.072     33
    678.34   1.698     32
    670.90   1.679    108
    664.06   1.662    205
    656.74   1.644    211
    649.90   1.627    118
    642.58   1.608     37
    387.33   0.970   1000
    385.86   0.966    490
    380.74   0.953    954
    378.42   0.947    667
    370.97   0.929    342
    365.72   0.916     55
    365.11   0.914     55
    360.23   0.902     33
    358.64   0.898     32

in CDCl3