δ-戊內(nèi)酯(542-28-9)核磁圖(¹HNMR)

產(chǎn)品名稱:δ-戊內(nèi)酯

CAS:542-28-9

分子式:C5H8O2

分子量: 100.12

InChI:InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2

InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N

Smiles:C1(=O)OCCCC1

Mass

MS-NW-1503          
delta-valerolactone
C5H8O2              (Mass of molecular ion:    100)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.4
      15.0       2.6
      26.0       7.4
      27.0      26.9
      28.0      27.2
      29.0       7.5
      31.0       1.6
      37.0       2.0
      38.0       3.5
      39.0      24.5
      40.0       8.1
      41.0     100.0
      42.0      99.2
      43.0       8.1
      44.0       4.8
      50.0       1.7
      51.0       1.4
      53.0       2.2
      54.0       2.3
      55.0      17.5
      56.0      76.1
      57.0       3.6
      70.0      14.9
      71.0       3.9
     100.0      23.4
     101.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₈ O₂	0.04 ml : 0.5 ml CDCl₃
delta-valerolactone

    Assign.     Shift(ppm)

      A             4.34
      B             2.55
      C          2.15 to 1.63

     Hz     ppm     Int.

    395.31   4.414    320
    393.44   4.394    188
    392.75   4.386    135
    392.00   4.377    152
    390.94   4.366    208
    389.19   4.346    605
    388.25   4.336    347
    387.19   4.324    265
    386.13   4.312    198
    385.06   4.300    162
    383.13   4.278    365
    236.75   2.644    129
    236.31   2.639    108
    235.63   2.631    197
    233.69   2.610     84
    231.63   2.587    176
    231.06   2.580    181
    228.75   2.555    783
    226.75   2.532    173
    225.94   2.523    122
    225.38   2.517    170
    224.38   2.506    133
    223.38   2.495    184
    222.50   2.485    227
    221.94   2.479    298
    221.31   2.472    279
    219.69   2.453     69
    218.38   2.439     38
    217.94   2.434     39
    179.88   2.009     68
    178.81   1.997    199
    178.13   1.989    142
    177.31   1.980    128
    176.06   1.966    182
    175.38   1.959    255
    173.75   1.941    259
    172.31   1.924   1000
    169.13   1.889    691
    167.81   1.874    533
    165.31   1.846    709
    162.44   1.814    367
    159.69   1.784     66
    158.00   1.765     43

in CDCl3