1-Octyne(629-05-0) ¹³C NMR

Product Name1-Octyne

CAS 629-05-0

Molecular FormulaC8H14

Molecular Weight110.2

InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3

InChIKey UMIPWJGWASORKV-UHFFFAOYSA-N

SmilesC#CCCCCCC

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-2717          
1-octyne
C8H14               (Mass of molecular ion:    110)

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

      18.0       1.1
      26.0       2.0
      27.0      28.7
      28.0       1.2
      29.0      29.3
      38.0       2.8
      39.0      32.0
      40.0       9.9
      41.0      71.4
      42.0      25.1
      43.0      87.1
      44.0       2.9
      50.0       2.9
      51.0       5.7
      52.0       3.6
      53.0      19.8
      54.0      27.0
      55.0      45.6
      56.0       8.9
      57.0       1.5
      63.0       1.2
      65.0       5.5
      66.0       3.8
      67.0      50.6
      68.0      26.7
      69.0      25.6
      70.0      13.5
      71.0       6.0
      77.0       3.8
      79.0      11.3
      80.0       3.3
      81.0     100.0
      82.0      15.9
      93.0       1.3
      95.0      27.2
      96.0       2.2
     109.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₄	0.05 ml : 0.5 ml CDCl₃
1-octyne

    Assign.     Shift(ppm)

      A             2.18
      B             1.92
      C          1.78 to 1.07
      D             0.90

     Hz     ppm     Int.

    204.06   2.279     80
    203.13   2.269     83
    201.56   2.251    128
    200.38   2.238    128
    196.44   2.194    404
    193.81   2.165    430
    192.19   2.146    130
    190.38   2.126    156
    189.63   2.118    178
    187.50   2.094    183
    174.63   1.950    811
    172.13   1.922    976
    169.38   1.892    504
    147.44   1.647     39
    146.81   1.640     35
    146.44   1.636     37
    143.81   1.606     99
    143.06   1.598     98
    142.56   1.592    100
    141.81   1.584     99
    138.13   1.543    154
    135.81   1.517    229
    134.06   1.497    203
    132.06   1.475    281
    130.69   1.460    292
    127.56   1.425    427
    126.75   1.416    388
    125.75   1.405    396
    124.75   1.393    382
    122.25   1.366    439
    120.31   1.344    502
    118.81   1.327    547
    117.50   1.312    538
    115.94   1.295    540
    114.88   1.283    671
    111.75   1.248    221
    109.38   1.222    164
    104.75   1.170     56
    103.69   1.158     50
    103.00   1.151     48
    102.38   1.144     47
    100.31   1.121     35
     99.75   1.114     36
     97.44   1.088     40
     87.19   0.974    151
     85.44   0.954    263
     83.38   0.931    217
     82.94   0.927    221
     82.13   0.918    214
     79.94   0.893   1000
     73.94   0.826    181
     73.00   0.816    160
     69.88   0.781     71

in CDCl3