68555-60-2

2-辛炔酸异戊酯(68555-60-2)质谱(MS)

产品名称:2-辛炔酸异戊酯

CAS:68555-60-2

分子式:C13H22O2

分子量: 210.31

InChI:InChI=1S/C13H22O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-7,10-11H2,1-3H3

InChIKey: OTJSOSMJTUKXJR-UHFFFAOYSA-N

Smiles:C(OCCC(C)C)(=O)C#CCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7344          
isopentyl 2-octynoate
C13H22O2            (Mass of molecular ion:    210)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       4.8
      28.0       1.6
      29.0      10.7
      39.0       5.3
      41.0      14.6
      42.0       9.8
      43.0      25.7
      44.0       1.3
      45.0       1.0
      53.0       4.3
      54.0       1.4
      55.0      37.0
      56.0       4.4
      57.0       3.0
      65.0       1.1
      66.0       4.9
      67.0      11.6
      68.0       4.2
      69.0       8.4
      70.0     100.0
      71.0      16.4
      77.0       1.3
      79.0       3.9
      80.0       2.3
      81.0       5.7
      82.0       1.6
      83.0       1.0
      84.0       1.7
      85.0       1.0
      86.0       1.0
      93.0       3.6
      94.0       1.7
      95.0       9.4
      96.0       1.1
      97.0       1.7
      98.0       1.8
      99.0       1.4
     109.0       2.3
     111.0       3.1
     112.0       1.6
     123.0      41.4
     124.0       3.9
     125.0       3.1
     139.0       1.8
     140.0       2.3
     141.0      27.7
     142.0       2.6
     155.0       1.2
     167.0       3.1
     195.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₂₂ O₂	0.05 ml : 0.5 ml CDCl₃
isopentyl 2-octynoate

    Assign.     Shift(ppm)

      A             4.185
      B             2.324
      C             1.713
      D             1.59
      E             1.56
      F             1.38
      G             1.32
      J             0.929
      K             0.909

     Hz     ppm     Int.

   1679.57   4.203    167
   1672.61   4.186    322
   1665.65   4.168    173
    936.40   2.344    157
    929.20   2.326    317
    922.00   2.308    170
    692.50   1.733     45
    685.55   1.716     55
    678.71   1.699     50
    672.12   1.682     31
    642.33   1.608     64
    640.63   1.603     44
    634.64   1.588    171
    631.47   1.581     37
    627.81   1.571    301
    620.85   1.554    212
    613.89   1.537     66
    563.23   1.410     46
    559.94   1.402     51
    556.03   1.392     56
    554.20   1.387     60
    551.64   1.381     56
    550.05   1.377     46
    547.61   1.371     73
    547.00   1.369     74
    545.65   1.366     50
    544.56   1.363     70
    541.38   1.355     82
    540.28   1.352     84
    536.87   1.344     36
    534.91   1.339     70
    534.42   1.338     71
    533.45   1.335     69
    530.03   1.327     31
    529.42   1.325     35
    527.47   1.320     55
    526.86   1.319     55
    379.15   0.949     57
    377.44   0.945    141
    374.63   0.938   1000
    372.56   0.933     97
    370.85   0.928    159
    369.14   0.924    308
    367.92   0.921    973
    363.89   0.911     71
    362.18   0.907    398
    357.30   0.895     47
    354.98   0.889    153

in CDCl3