823-22-3

丁位己内酯(823-22-3)质谱(MS)

产品名称:丁位己内酯

CAS:823-22-3

分子式:C6H10O2

分子量: 114.14

InChI:InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3

InChIKey: RZTOWFMDBDPERY-UHFFFAOYSA-N

Smiles:C1(=O)OC(C)CCC1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-6579          
delta-caprolactone
C6H10O2             (Mass of molecular ion:    114)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.9
      26.0       1.6
      27.0       9.6
      28.0       3.1
      29.0       4.6
      38.0       1.5
      39.0      11.6
      40.0       3.4
      41.0      17.8
      42.0     100.0
      43.0      25.4
      44.0       1.0
      45.0       1.4
      53.0       1.2
      55.0      23.0
      56.0       1.5
      70.0      64.1
      71.0      13.2
      85.0       1.7
      99.0       7.7
     114.0       6.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₀ O₂	0.047 g : 0.5 ml CDCl₃
delta-caprolactone

    Assign.     Shift(ppm)

      A             4.908
      B             2.29
      C             1.64
      D             1.55
      E             1.214

     Hz     ppm     Int.

   1969.97   4.930     72
   1963.99   4.915    111
   1958.01   4.900    100
   1951.90   4.885     49
    927.61   2.322     61
    924.07   2.313    152
    917.11   2.295    328
    913.57   2.286    118
    909.91   2.277    205
    675.66   1.691     52
    668.33   1.673     76
    665.41   1.665     95
    658.45   1.648    122
    655.76   1.641    133
    652.10   1.632    163
    649.17   1.625    234
    644.65   1.614    145
    642.46   1.608    156
    637.45   1.596    135
    632.69   1.584    104
    629.15   1.575     84
    623.29   1.560     94
    620.00   1.552     79
    614.62   1.538     84
    613.04   1.534     80
    609.38   1.525     86
    607.91   1.522     81
    604.37   1.513     68
    599.73   1.501     38
    597.90   1.497     42
    596.31   1.493     35
    488.77   1.223    914
    482.42   1.208   1000

in CDCl3