589-75-3

辛酸正丁酯(589-75-3)质谱(MS)

产品名称:辛酸正丁酯

CAS:589-75-3

分子式:C12H24O2

分子量: 200.32

InChI:InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3

InChIKey: PSXNDMJWRZYVTM-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)CCCCCCC

Mass

MS-NW-0912          
butyl octanoate
C12H24O2            (Mass of molecular ion:    200)

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

      27.0      11.8
      28.0       4.7
      29.0      28.0
      31.0       1.6
      39.0       7.7
      40.0       1.6
      41.0      39.9
      42.0       7.6
      43.0      24.6
      45.0       1.6
      53.0       1.7
      54.0       1.4
      55.0      20.5
      56.0     100.0
      57.0      73.6
      58.0       3.2
      59.0       1.5
      60.0      28.7
      61.0      10.8
      67.0       2.4
      69.0       4.7
      70.0       1.4
      71.0       1.3
      73.0      19.9
      74.0       2.3
      82.0       1.7
      83.0       5.0
      84.0       3.5
      85.0       2.1
      87.0       6.1
      89.0       4.9
      97.0       2.3
      98.0       2.8
     101.0      10.5
     103.0       2.4
     109.0       2.2
     115.0       3.0
     116.0       5.3
     125.0       1.1
     127.0      45.7
     128.0       4.2
     129.0       2.9
     144.0       4.3
     145.0      46.1
     146.0       4.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₂₄ O₂	0.04 ml : 0.5 ml CDCl₃
butyl octanoate

    Assign.     Shift(ppm)

      A             4.069
      B             2.28
      C          1.62 to 1.51
      D             1.42
      E             1.29
      F             0.93
      G             0.88

     Hz     ppm     Int.

    371.00   4.143    243
    364.56   4.071    647
    358.13   3.999    326
    213.06   2.379    128
    212.00   2.368    125
    205.38   2.294    340
    198.38   2.216    262
    197.75   2.209    288
    151.31   1.690    154
    149.31   1.668    138
    147.50   1.647    125
    144.81   1.617    262
    142.75   1.594    215
    139.06   1.553    258
    138.44   1.546    260
    137.06   1.531    243
    133.25   1.488    250
    131.94   1.474    189
    129.06   1.442    152
    127.38   1.423    206
    125.63   1.403    226
    124.38   1.389    155
    121.88   1.361    306
    118.81   1.327    476
    115.56   1.291   1000
    107.63   1.202    148
    106.00   1.184    143
     91.13   1.018    203
     90.00   1.005    351
     89.44   0.999    336
     83.69   0.935    930
     82.13   0.918    374
     78.88   0.881    668
     76.13   0.851    269
     74.19   0.829    160
     73.00   0.816    149

in CDCl3