Allyl hexanoate(123-68-2) ¹³C NMR

Product NameAllyl hexanoate

CAS 123-68-2

Molecular FormulaC9H16O2

Molecular Weight156.22

InChIInChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

InChIKey RCSBILYQLVXLJG-UHFFFAOYSA-N

SmilesC(OCC=C)(=O)CCCCC

Request For Quotation

Mass

MS-NW-0159          
allyl hexanoate
C9H16O2             (Mass of molecular ion:    156)

   Source Temperature: 210 °C
   Sample Temperature:  80 °C
   Reservoir, 75 eV

      15.0       2.2
      18.0       1.2
      26.0       2.3
      27.0      23.7
      28.0       7.5
      29.0      24.2
      31.0       1.6
      38.0       1.9
      39.0      31.3
      40.0       5.3
      41.0      87.6
      42.0      10.6
      43.0      97.7
      44.0       3.2
      45.0       2.3
      53.0       2.1
      54.0       7.5
      55.0      23.6
      56.0       7.6
      57.0      10.3
      58.0       7.0
      59.0       1.1
      60.0       2.2
      67.0       1.5
      69.0      23.4
      70.0       2.8
      71.0      61.1
      72.0       3.5
      73.0       6.3
      81.0       2.0
      82.0       3.5
      83.0       1.0
      85.0       1.6
      97.0       6.8
      98.0       1.3
      99.0     100.0
     100.0      29.9
     101.0       2.3
     113.0      10.6
     114.0       1.1
     117.0       2.3
     127.0       3.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
allyl hexanoate

    Assign.     Shift(ppm)

      A             5.920
      B             5.313
      C             5.225
      D             4.577
      E             2.331
      F             1.644
      G             1.33
      J             1.31
      K             0.900

     Hz     ppm     Int.

   2386.23   5.971     82
   2380.49   5.957    167
   2375.73   5.945     99
   2374.76   5.943     93
   2370.00   5.931    185
   2369.02   5.928    108
   2364.38   5.917    108
   2363.28   5.914    198
   2358.52   5.902    112
   2357.54   5.900    108
   2352.91   5.888    199
   2347.17   5.874    106
   2133.91   5.340    108
   2132.45   5.336    296
   2130.86   5.332    308
   2129.27   5.328    120
   2116.82   5.297     95
   2115.23   5.293    260
   2113.65   5.289    271
   2112.06   5.285    106
   2095.21   5.243    122
   2093.87   5.240    290
   2092.65   5.237    275
   2091.19   5.233    113
   2084.72   5.217    110
   2083.50   5.214    277
   2082.28   5.211    255
   2080.81   5.207    108
   1833.50   4.588    373
   1832.03   4.585    569
   1830.57   4.581    357
   1827.76   4.574    363
   1826.29   4.570    551
   1824.83   4.567    353
    939.21   2.351    486
    931.88   2.332    733
    924.19   2.313    518
    672.36   1.683     81
    668.95   1.674     38
    667.24   1.670     65
    664.92   1.664    220
    662.11   1.657    103
    657.35   1.645    290
    654.42   1.638    131
    649.90   1.627    210
    647.22   1.620     78
    644.41   1.613     49
    642.46   1.608     85
    546.75   1.369     35
    546.02   1.367     35
    542.85   1.359     71
    540.41   1.353     55
    537.84   1.346    137
    535.77   1.341    170
    533.45   1.335    349
    529.79   1.326    457
    526.25   1.317    525
    524.78   1.314    310
    522.34   1.307    331
    518.80   1.299    149
    517.46   1.295    151
    514.16   1.287     85
    512.33   1.282     47
    509.16   1.275     42
    366.46   0.917    415
    359.50   0.900   1000
    355.47   0.890    148
    352.29   0.882    382

in CDCl3