111-80-8

辛炔羧酸甲酯(111-80-8)核磁图(¹³CNMR)

产品名称:辛炔羧酸甲酯

CAS:111-80-8

分子式:C10H16O2

分子量: 168.23

InChI:InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

InChIKey: NTLJTUMJJWVCTL-UHFFFAOYSA-N

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

Mass

MS-IW-7355          
methyl 2-nonynoate
C10H16O2            (Mass of molecular ion:    168)

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

      15.0      11.6
      18.0       3.6
      26.0       2.9
      27.0      31.7
      28.0      12.3
      29.0      40.2
      30.0       2.1
      31.0       5.6
      32.0       3.8
      33.0       4.5
      37.0       2.0
      38.0       7.7
      39.0      38.9
      40.0       7.6
      41.0      76.0
      42.0      23.8
      43.0      81.4
      44.0       7.7
      45.0       3.9
      50.0       5.1
      51.0      12.6
      52.0      10.7
      53.0      25.9
      54.0       8.6
      55.0      51.7
      56.0       8.4
      57.0       3.3
      58.0       1.1
      59.0      32.7
      60.0       1.1
      61.0       2.3
      62.0       1.2
      63.0       3.1
      64.0       1.1
      65.0      11.8
      66.0      31.6
      67.0      73.8
      68.0      21.8
      69.0      45.5
      70.0       9.0
      71.0       5.2
      73.0       1.1
      74.0       4.2
      75.0       1.2
      77.0      16.2
      78.0       5.4
      79.0     100.0
      80.0      17.7
      81.0      40.1
      82.0      10.7
      83.0       4.4
      84.0       2.4
      85.0       6.4
      87.0       3.5
      91.0      10.1
      92.0       2.3
      93.0      35.3
      94.0      17.8
      95.0      15.8
      96.0       2.8
      97.0      14.9
      98.0      21.4
      99.0      15.0
     100.0      44.3
     101.0       3.1
     103.0       1.0
     105.0       2.3
     106.0       1.2
     107.0      30.4
     108.0      16.2
     109.0      37.6
     110.0       3.8
     111.0      23.1
     112.0       6.1
     113.0       7.5
     114.0       1.8
     117.0       1.1
     121.0      16.4
     122.0       1.7
     125.0      19.2
     126.0       3.9
     127.0       1.5
     135.0       5.2
     136.0       6.5
     137.0      56.7
     138.0       6.1
     139.0      20.5
     140.0       6.4
     153.0       7.7
     167.0       1.2
     169.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
methyl 2-nonynoate

    Assign.     Shift(ppm)

      A             3.756
      B             2.334
      C             1.581
      D             1.409
      E             1.30
      F             0.893

     Hz     ppm     Int.

   1501.22   3.757   1000
    940.31   2.353    192
    933.11   2.335    370
    926.03   2.318    202
    646.36   1.618     33
    639.28   1.600     95
    632.20   1.582    117
    631.47   1.581    122
    624.15   1.562    113
    616.82   1.544     49
    577.27   1.445     36
    572.02   1.432     37
    570.19   1.427     65
    568.36   1.423     62
    563.35   1.410     73
    562.50   1.408     75
    561.16   1.405     65
    557.74   1.396     45
    554.93   1.389     66
    547.73   1.371     37
    536.87   1.344     33
    530.88   1.329     67
    527.47   1.320     57
    524.17   1.312    132
    521.24   1.305    207
    517.82   1.296    148
    516.48   1.293    124
    514.04   1.287    115
    510.86   1.279     91
    506.96   1.269     46
    364.14   0.912    180
    357.30   0.895    422
    350.22   0.877    194

in CDCl3