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Back ChemicalBook Home>CAS DataBase List>2586-89-2More Spectrum> 3-HEPTYNE(2586-89-2) IR1

3-HEPTYNE(2586-89-2) IR1

Product Name3-HEPTYNE

CAS2586-89-2

Molecular FormulaC7H12

Molecular Weight96.17

InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3

InChIKey KLYHSJRCIZOUHE-UHFFFAOYSA-N

SmilesCCC#CCCC


  • Mass

    MS-NW-4602          
    3-heptyne
    C7H12               (Mass of molecular ion:     96)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       1.7
          18.0       1.5
          26.0       2.8
          27.0      23.3
          28.0       1.0
          29.0      13.9
          37.0       1.8
          38.0       4.4
          39.0      43.1
          40.0      11.5
          41.0      83.6
          42.0      10.5
          43.0       3.1
          50.0       6.3
          51.0      11.7
          52.0       7.3
          53.0      48.8
          54.0      24.6
          55.0      26.5
          56.0       5.0
          61.0       1.2
          62.0       2.6
          63.0       5.2
          64.0       1.1
          65.0      21.3
          66.0      11.1
          67.0     100.0
          68.0      29.2
          69.0       2.4
          74.0       1.0
          77.0       9.2
          78.0       1.8
          79.0      32.4
          80.0       3.5
          81.0      92.6
          82.0       6.4
          91.0       1.7
          93.0       1.2
          95.0       6.9
          96.0      69.6
          97.0       5.6
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C7 H12 0.04 ml : 0.5 ml CDCl3
    3-heptyne
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.16 B 2.12 C 1.492 D 1.14 E 0.97

         Hz     ppm     Int.
    

        205.25   2.292     34
        204.38   2.283     35
        202.94   2.266     37
        202.38   2.260     32
        200.00   2.234     36
        199.13   2.224     51
        197.19   2.202    230
        195.13   2.179    150
        191.50   2.139    113
        189.44   2.116    456
        187.50   2.094     85
        185.19   2.068     77
        184.56   2.061     82
        182.56   2.039    177
        180.31   2.014     64
        145.94   1.630     30
        144.56   1.615     77
        140.31   1.567     31
        138.44   1.546     90
        137.75   1.539    126
        136.75   1.527     72
        132.94   1.485     46
        132.13   1.476     52
        131.56   1.469     74
        131.00   1.463    118
        130.56   1.458    108
        129.88   1.451     95
        128.44   1.435     30
        124.88   1.395     60
        123.50   1.379     92
        107.00   1.195    234
        106.50   1.190    190
        104.00   1.162     39
        103.06   1.151     31
        102.06   1.140     42
         99.81   1.115   1000
         97.19   1.086     55
         96.56   1.079     61
         94.19   1.052    216
         93.31   1.042    366
         92.63   1.035    310
         91.44   1.021    126
         89.75   1.003     32
         89.00   0.994     37
         86.69   0.968    769
         85.81   0.959    271
         80.06   0.894     98
         79.06   0.883    161
         77.56   0.867     79
    

in CDCl3



liquid film



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