111-12-6

辛酸甲酯(111-12-6)質(zhì)譜(MS)

產(chǎn)品名稱:辛酸甲酯

CAS:111-12-6

分子式:C9H14O2

分子量: 154.21

InChI:InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3

InChIKey: FRLZQXRXIKQFNS-UHFFFAOYSA-N

Smiles:C(OC)(=O)C#CCCCCC

Mass

MS-IW-5090          
methyl 2-octynoate
C9H14O2             (Mass of molecular ion:    154)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       5.3
      26.0       1.4
      27.0      15.9
      28.0       4.9
      29.0      38.1
      30.0       1.1
      31.0       1.2
      37.0       1.4
      38.0       6.1
      39.0      25.2
      40.0       4.7
      41.0      49.6
      42.0      11.5
      43.0       8.8
      44.0       1.0
      45.0       2.4
      50.0       3.3
      51.0       7.0
      52.0       5.8
      53.0      23.1
      54.0       5.7
      55.0      59.1
      56.0      10.9
      57.0      15.6
      58.0       1.0
      59.0      26.7
      61.0       1.0
      63.0       2.0
      65.0       9.0
      66.0      29.7
      67.0      45.1
      68.0      17.6
      69.0      15.1
      70.0       4.0
      71.0       2.2
      73.0       1.2
      74.0       3.0
      77.0       9.4
      78.0       1.9
      79.0      48.4
      80.0      16.3
      81.0      23.5
      82.0       5.9
      83.0       3.2
      84.0       1.1
      85.0       6.7
      87.0       1.3
      91.0       4.9
      93.0      32.2
      94.0      24.3
      95.0     100.0
      96.0       9.4
      97.0      16.5
      98.0      18.8
      99.0      13.9
     100.0      17.9
     101.0       1.1
     107.0      11.0
     108.0       1.1
     109.0       1.4
     111.0      18.9
     112.0       5.8
     113.0       3.2
     121.0       8.6
     122.0      13.1
     123.0      72.9
     124.0       6.6
     125.0      16.5
     126.0       5.8
     139.0      13.6
     140.0       1.2
     153.0       3.0
     155.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
methyl 2-octynoate

    Assign.     Shift(ppm)

      A             3.757
      B             2.336
      C             1.586
      D             1.39
      E             1.34
      F             0.910

     Hz     ppm     Int.

   1501.71   3.758   1000
    941.04   2.355    217
    933.84   2.337    406
    926.76   2.319    231
    649.54   1.626     32
    642.82   1.609     93
    635.13   1.590    129
    627.69   1.571    121
    620.48   1.553     53
    565.31   1.415     69
    562.13   1.407     74
    558.11   1.397     82
    556.27   1.392     90
    553.71   1.386     73
    552.12   1.382     67
    549.80   1.376    102
    548.95   1.374    110
    546.51   1.368     86
    542.97   1.359    120
    542.24   1.357    117
    538.45   1.348     51
    536.62   1.343    110
    535.03   1.339    102
    531.01   1.329     52
    529.05   1.324     86
    528.44   1.323     83
    522.09   1.307     43
    521.24   1.305     42
    520.26   1.302     45
    370.36   0.927    285
    366.82   0.918     59
    363.16   0.909    480
    358.15   0.897     59
    355.96   0.891    210

in CDCl3