105-31-7

1-己炔-3-醇(105-31-7)质谱(MS)

产品名称:1-己炔-3-醇

CAS:105-31-7

分子式:C6H10O

分子量: 98.14

InChI:InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3

InChIKey: LTFTWJYRQNTCHI-UHFFFAOYSA-N

Smiles:C#CC(O)CCC

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-3132          
1-hexyn-3-ol
C6H10O              (Mass of molecular ion:     98)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.5
      18.0       1.3
      26.0       3.6
      27.0      25.7
      28.0       3.4
      29.0       8.3
      31.0       1.5
      37.0       1.2
      38.0       3.1
      39.0      14.8
      40.0       2.3
      41.0      30.2
      42.0       7.3
      43.0      30.0
      44.0       2.4
      45.0       1.6
      50.0       2.8
      51.0       4.2
      52.0       3.7
      53.0       5.1
      54.0       2.3
      55.0     100.0
      56.0      18.4
      57.0       4.9
      65.0       2.1
      67.0       1.7
      68.0       1.1
      69.0      10.0
      70.0      14.3
      71.0       3.8
      72.0       1.2
      77.0       2.3
      79.0       9.4
      80.0       1.6
      81.0       1.0
      83.0      32.2
      84.0       2.0
      97.0       6.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₀ O	0.05 ml : 0.5 ml CDCl₃
1-hexyn-3-ol

    Assign.     Shift(ppm)

      A             4.38
      B             2.66
      C             2.462
      D             1.67
      E             1.51
      F             0.96
     
     J(A,C)=2.1HZ. J(A,D)=6.3HZ.

     Hz     ppm     Int.

    399.75   4.464     67
    397.63   4.440     75
    396.56   4.428     30
    395.13   4.412     33
    393.50   4.394    166
    391.38   4.371    162
    387.06   4.322     99
    384.94   4.299     99
    240.13   2.682    139
    237.50   2.652    230
    221.56   2.474   1000
    220.56   2.463     61
    219.44   2.451    991
    163.00   1.821     59
    161.06   1.799     35
    159.56   1.782     48
    158.56   1.771     68
    158.13   1.766     73
    156.25   1.745    136
    154.00   1.720     95
    151.50   1.692    107
    150.06   1.676    191
    149.38   1.668    197
    148.88   1.663    174
    147.25   1.645    193
    145.56   1.626    120
    145.00   1.620    135
    143.88   1.607    240
    142.56   1.592    211
    141.50   1.580    136
    140.81   1.573     77
    139.44   1.557     95
    137.31   1.534    181
    135.31   1.511    135
    133.25   1.488     57
    132.63   1.481     89
    131.94   1.474     88
    131.38   1.467     72
    129.75   1.449     84
    128.69   1.437     90
    127.63   1.426     77
    126.50   1.413     56
    125.50   1.402     75
    122.31   1.366     67
    121.44   1.356     64
    115.38   1.289     38
    114.94   1.284     39
     94.19   1.052     42
     91.88   1.026    290
     91.19   1.019    281
     88.94   0.994     79
     88.31   0.987     71
     87.75   0.980     66
     85.19   0.952    738
     83.25   0.930    229
     81.56   0.911     67
     78.94   0.882    138
     77.75   0.869    148
     76.19   0.851     83

in CDCl3