68698-58-8

2-辛炔酸-顺-3-己烯-1-基酯(68698-58-8)红外图谱(IR1)

产品名称:2-辛炔酸-顺-3-己烯-1-基酯

CAS:68698-58-8

分子式:C14H22O2

分子量: 222.32

InChI:InChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6-

InChIKey: ANJQMBWSXVCLTG-VURMDHGXSA-N

Smiles:C(OCC/C=C\CC)(=O)C#CCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7359          
cis-3-hexenyl 2-octynoate
C14H22O2            (Mass of molecular ion:    222)

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

      18.0       1.1
      27.0       7.8
      28.0       2.7
      29.0      12.2
      38.0       1.3
      39.0      12.9
      40.0       2.6
      41.0      26.9
      42.0       2.8
      43.0       2.8
      44.0       6.7
      50.0       1.2
      51.0       2.7
      52.0       2.0
      53.0       8.8
      54.0       8.3
      55.0      24.3
      56.0       2.7
      57.0       3.1
      65.0       3.8
      66.0       5.9
      67.0      84.3
      68.0       7.0
      69.0       1.5
      77.0       3.0
      79.0       6.6
      80.0       1.8
      81.0      13.5
      82.0     100.0
      83.0       9.0
      91.0       1.5
      93.0       3.2
      95.0       4.1
     123.0      28.3
     124.0       2.6
     141.0       3.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₂₂ O₂	0.05 ml : 0.5 ml CDCl₃
cis-3-hexenyl 2-octynoate

    Assign.     Shift(ppm)

      A             5.525
      B             5.319
      C             4.143
      D             2.417
      E             2.324
      F             2.062
      G             1.580
      J             1.38
      K             1.33
      L             0.976
      M             0.907

     Hz     ppm     Int.

   2221.80   5.560     40
   2215.94   5.545     45
   2214.48   5.542     81
   2212.77   5.537     58
   2210.94   5.533     54
   2209.47   5.529     36
   2207.15   5.523     47
   2205.32   5.519     66
   2203.74   5.515    102
   2202.27   5.511     57
   2197.88   5.500     30
   2196.41   5.496     52
   2137.82   5.350     50
   2131.96   5.335     57
   2130.49   5.331    103
   2128.78   5.327     70
   2127.08   5.323     45
   2124.76   5.317     38
   2123.17   5.313     55
   2121.34   5.308     64
   2119.63   5.304     80
   2118.16   5.301     45
   2112.30   5.286     40
   1662.72   4.161    316
   1659.06   4.152     33
   1655.76   4.144    615
   1648.68   4.126    323
    977.17   2.446     71
    976.44   2.444     71
    975.71   2.442     72
    970.21   2.428    193
    969.48   2.426    193
    968.75   2.424    195
    962.89   2.410    193
    962.16   2.408    189
    961.55   2.406    186
    955.81   2.392     70
    955.20   2.391     69
    954.47   2.389     67
    936.04   2.343    308
    928.83   2.325    611
    921.63   2.307    328
    840.21   2.103     34
    839.48   2.101     32
    838.75   2.099     35
    832.76   2.084    133
    831.91   2.082    123
    831.18   2.080    131
    825.32   2.066    197
    824.46   2.063    183
    823.73   2.062    195
    817.75   2.047    139
    817.02   2.045    129
    816.28   2.043    138
    810.30   2.028     39
    809.57   2.026     36
    808.84   2.024     39
    647.09   1.620     42
    640.38   1.603    125
    632.69   1.584    176
    625.24   1.565    163
    618.04   1.547     70
    569.95   1.427     35
    568.73   1.424     36
    562.74   1.409     93
    559.57   1.401    102
    555.66   1.391    110
    553.83   1.386    120
    551.15   1.380    101
    549.56   1.376     86
    546.51   1.368    147
    544.07   1.362    120
    540.65   1.353    162
    539.79   1.351    161
    536.13   1.342     62
    534.30   1.337    143
    533.81   1.336    139
    532.71   1.333    134
    528.69   1.323     65
    526.73   1.318    111
    526.25   1.317    109
    521.61   1.306     32
    519.90   1.301     53
    518.92   1.299     52
    517.94   1.296     57
    397.58   0.995    562
    390.14   0.977   1000
    382.57   0.958    527
    369.14   0.924    405
    361.94   0.906    737
    357.06   0.894     76
    354.74   0.888    294

in CDCl3