628-71-7

1-庚炔(628-71-7)核磁圖(¹³CNMR)

產(chǎn)品名稱:1-庚炔

CAS:628-71-7

分子式:C7H12

分子量: 96.17

InChI:InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3

InChIKey: YVXHZKKCZYLQOP-UHFFFAOYSA-N

Smiles:C#CCCCCC

Mass

MS-IW-5640          
1-heptyne
C7H12               (Mass of molecular ion:     96)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.3
      27.0      18.4
      28.0       3.8
      29.0      45.7
      30.0       1.1
      37.0       1.0
      38.0       2.9
      39.0      29.8
      40.0      11.7
      41.0      70.6
      42.0       8.0
      43.0       4.0
      45.0       1.0
      50.0       3.4
      51.0       5.9
      52.0       3.4
      53.0      17.9
      54.0      35.4
      55.0      51.0
      56.0      26.1
      57.0      28.4
      58.0       1.3
      63.0       1.8
      65.0       7.1
      66.0       3.1
      67.0      44.0
      68.0      30.2
      69.0       2.1
      70.0       2.1
      77.0       3.2
      79.0      10.6
      80.0       1.3
      81.0     100.0
      82.0       7.3
      95.0       9.4
      96.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂	0.04 ml : 0.5 ml CDCl₃
1-heptyne

    Assign.     Shift(ppm)

      A             2.18
      B             1.93
      C          1.82 to 1.10
      D             0.91

     Hz     ppm     Int.

    204.13   2.280    106
    203.31   2.271    102
    201.69   2.253    151
    200.50   2.239    165
    196.56   2.195    437
    194.00   2.167    461
    189.75   2.119    210
    187.69   2.096    244
    175.06   1.955    597
    172.56   1.927    826
    169.81   1.897    368
    151.38   1.691     58
    150.75   1.684     60
    146.94   1.641     70
    144.81   1.617    157
    144.44   1.613    156
    143.31   1.601    141
    141.88   1.585    125
    141.19   1.577    124
    137.00   1.530    288
    136.69   1.527    287
    135.25   1.511    202
    130.88   1.462    340
    129.81   1.450    389
    126.31   1.411    713
    123.94   1.384    581
    121.25   1.354    359
    119.69   1.337    308
    115.81   1.294    307
    112.81   1.260    133
    112.19   1.253    129
    109.88   1.227    102
    109.56   1.224    103
    109.00   1.218     96
     87.56   0.978    356
     85.88   0.959    263
     85.31   0.953    261
     81.06   0.906   1000
     76.19   0.851    167
     75.25   0.841    204
     72.25   0.807     81
     71.69   0.801     78

in CDCl3