己酸丁酯(626-82-4)紅外圖譜(IR1)

產品名稱:己酸丁酯

CAS:626-82-4

分子式:C10H20O2

分子量: 172.26

InChI:InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChIKey: RPRPDTXKGSIXMD-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)CCCCC

Mass

MS-NW-0908          
butyl hexanoate
C10H20O2            (Mass of molecular ion:    172)

   Source Temperature: 290 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.2
      27.0      19.7
      28.0       7.4
      29.0      39.5
      30.0       1.0
      31.0       2.1
      39.0      10.4
      40.0       1.9
      41.0      45.0
      42.0       8.0
      43.0      60.3
      44.0       2.0
      45.0       2.8
      53.0       1.5
      55.0      17.2
      56.0     100.0
      57.0      31.0
      58.0       1.3
      59.0       1.0
      60.0      28.8
      61.0       9.1
      69.0       4.4
      70.0       3.3
      71.0      29.1
      72.0       1.7
      73.0      18.7
      74.0       2.5
      75.0       2.5
      83.0       1.5
      86.0       1.0
      87.0      10.1
      88.0       1.2
      89.0       5.2
      97.0       1.3
      98.0       1.0
      99.0      78.2
     100.0       5.3
     101.0       2.9
     116.0       6.6
     117.0      56.9
     118.0       3.9
     129.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₂₀ O₂	0.04 ml : 0.5 ml CDCl₃
butyl hexanoate

    Assign.     Shift(ppm)

      A             4.071
      B             2.282
      C          1.63 to 1.53
      D             1.43
      E          1.38 to 1.25
      F             0.94
      G             0.90

     Hz     ppm     Int.

    371.06   4.144    272
    364.63   4.072    737
    358.13   3.999    376
    213.13   2.380    147
    212.00   2.368    155
    205.44   2.294    415
    198.38   2.216    308
    197.75   2.209    339
    153.50   1.714    163
    153.00   1.709    157
    151.63   1.694    193
    149.25   1.667    156
    148.63   1.660    130
    146.94   1.641    178
    145.00   1.620    314
    142.75   1.594    224
    138.75   1.550    326
    137.06   1.531    293
    133.38   1.490    287
    132.00   1.474    248
    129.19   1.443    187
    128.63   1.437    176
    127.44   1.423    243
    125.69   1.404    252
    122.75   1.371    469
    120.06   1.341    374
    119.63   1.336    370
    118.94   1.329    424
    117.13   1.308    321
    115.75   1.293    427
    112.56   1.257    323
    111.44   1.245    225
    109.81   1.227    130
    108.81   1.215    164
    106.00   1.184     96
     91.25   1.019    241
     90.19   1.008    412
     89.50   1.000    398
     87.88   0.982    219
     86.75   0.969    272
     85.81   0.959    313
     83.75   0.936   1000
     82.06   0.917    427
     81.50   0.911    431
     80.31   0.897    875
     77.69   0.868    238
     76.19   0.851    248
     74.25   0.830    247

in CDCl3