172354-89-1

2-乙基己酸正丙酯(172354-89-1)核磁圖(¹HNMR)

產(chǎn)品名稱:2-乙基己酸正丙酯

CAS:172354-89-1

分子式:C11H22O2

分子量: 186.29

InChI:InChI=1S/C11H22O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h10H,4-9H2,1-3H3

InChIKey: IHIQOKFJGANDOX-UHFFFAOYSA-N

Smiles:C(OCCC)(=O)C(CC)CCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3581          
propyl 2-ethylhexanoate
C11H22O2            (Mass of molecular ion:    186)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0      21.8
      28.0       3.8
      29.0      22.3
      31.0       2.3
      39.0      11.5
      40.0       2.3
      41.0      52.5
      42.0      15.2
      43.0      74.6
      44.0       2.7
      45.0       4.8
      53.0       2.8
      54.0       1.4
      55.0      32.1
      56.0      10.0
      57.0     100.0
      58.0       7.0
      59.0       5.8
      60.0       1.0
      67.0       1.5
      68.0       1.1
      69.0       9.6
      70.0      11.2
      71.0       4.2
      73.0      54.6
      74.0       3.2
      83.0       4.0
      85.0       2.4
      87.0      24.6
      88.0      94.0
      89.0      34.1
      90.0       1.8
      97.0       4.3
      98.0       4.2
      99.0      31.9
     100.0       2.9
     101.0      22.1
     102.0       2.0
     103.0       2.9
     115.0      30.4
     116.0       9.7
     117.0       4.9
     127.0      57.9
     128.0       5.2
     129.0       7.0
     130.0      69.5
     131.0       5.5
     143.0       5.1
     144.0       4.3
     145.0      89.4
     146.0       8.3
     157.0       3.2
     158.0      14.7
     159.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₂₂ O₂	0.05 ml : 0.5 ml CDCl₃
propyl 2-ethylhexanoate

    Assign.     Shift(ppm)

      A             4.046
      B             2.261
      C             1.65
      D     *1   1.65 to 1.59
      E     *1      1.51
      F     *1      1.45
      G          1.31 to 1.25
      J             0.951
      K             0.894
      L             0.885

     Hz     ppm     Int.

   1623.78   4.064    404
   1617.19   4.047    739
   1610.47   4.030    413
    918.33   2.298     32
    912.84   2.285     68
    909.42   2.276     70
    907.59   2.271     46
    904.05   2.263    134
    900.51   2.254     48
    898.68   2.249     76
    895.14   2.240     76
    889.77   2.227     39
    680.30   1.703     46
    673.46   1.686    125
    672.73   1.684    162
    666.14   1.667    325
    665.41   1.665    191
    663.94   1.662     80
    662.84   1.659     63
    658.69   1.649    331
    656.49   1.643     94
    655.15   1.640     90
    654.05   1.637     67
    651.98   1.632    199
    651.37   1.630    155
    650.39   1.628    120
    649.29   1.625    104
    647.83   1.621     97
    644.65   1.614     83
    642.94   1.609    118
    641.60   1.606    140
    638.92   1.599     50
    634.28   1.588    117
    632.57   1.583     65
    626.83   1.569     40
    625.61   1.566     39
    623.90   1.562     31
    616.33   1.543     75
    610.96   1.529     80
    608.89   1.524     83
    603.39   1.510     96
    601.56   1.506     42
    597.53   1.496     75
    595.34   1.490     60
    592.29   1.483     46
    589.84   1.476    102
    588.01   1.472     36
    584.35   1.463     85
    582.28   1.457     63
    578.86   1.449     35
    576.66   1.443     59
    575.44   1.440     40
    569.70   1.426     35
    568.73   1.424     38
    537.48   1.345     37
    531.74   1.331     69
    528.93   1.324     63
    525.63   1.316    104
    521.36   1.305     73
    520.26   1.302     81
    518.80   1.299    125
    516.60   1.293     83
    514.65   1.288    113
    512.33   1.282    179
    509.52   1.275    142
    506.35   1.267    150
    502.81   1.259     79
    500.73   1.253    109
    499.63   1.251    116
    493.77   1.236     55
    492.19   1.232     82
    489.87   1.226     47
    387.57   0.970    572
    384.40   0.962     32
    380.13   0.952   1000
    375.73   0.941     39
    372.68   0.933    516
    369.14   0.924     32
    368.04   0.921     30
    364.50   0.913    496
    360.60   0.903    339
    357.06   0.894    919
    353.64   0.885    651
    349.61   0.875    453
    346.44   0.867    364

in CDCl3