乙酸4-甲基-2-戊酯(108-84-9)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):乙酸4-甲基-2-戊酯

CAS:108-84-9

分子式:C8H16O2

分子量: 144.21

InChI:InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3

InChIKey: CPIVYSAVIPTCCX-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7681          
1,3-dimethylbutyl acetate
C8H16O2             (Mass of molecular ion:    144)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.1
      27.0       4.7
      29.0       3.6
      39.0       5.3
      40.0       1.1
      41.0      26.2
      42.0       8.6
      43.0     100.0
      44.0       3.6
      45.0       6.8
      53.0       1.2
      55.0       5.6
      56.0       9.2
      57.0       4.8
      58.0       6.0
      59.0       3.2
      60.0       1.7
      61.0       7.6
      67.0       1.4
      69.0      55.0
      70.0       3.1
      83.0       2.0
      84.0      33.0
      85.0       8.5
      87.0      48.3
      88.0       2.2
     100.0       2.3
     101.0       2.9
     102.0       5.2
     129.0       2.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
1,3-dimethylbutyl acetate

    Assign.     Shift(ppm)

      A             4.990
      B             2.018
      C             1.64
      D     *1      1.55
      E     *1      1.268
      F             1.200
      G     *2      0.907
      J     *2      0.899

     Hz     ppm     Int.

   2004.52   5.016     43
   1999.27   5.003     48
   1998.29   5.001     52
   1995.97   4.995     47
   1993.16   4.988     49
   1990.97   4.982     49
   1989.87   4.980     51
   1984.74   4.967     42
    806.52   2.019   1000
    660.52   1.653     42
    659.18   1.650     33
    654.05   1.637     49
    652.83   1.634     51
    647.58   1.621     39
    646.36   1.618     56
    640.01   1.602     41
    634.40   1.588     63
    628.42   1.573     30
    626.10   1.567     57
    620.73   1.554     76
    614.87   1.539     53
    612.43   1.533     69
    606.32   1.518     52
    519.90   1.301     61
    514.89   1.289     72
    512.08   1.282     64
    506.96   1.269     73
    506.35   1.267     80
    501.22   1.255     57
    498.29   1.247     46
    493.16   1.234     49
    482.67   1.208    592
    476.44   1.193    575
    365.84   0.916    528
    362.55   0.908    497
    359.13   0.899    508
    355.96   0.891    463

in CDCl3