930-30-3

2-环戊烯酮(930-30-3)核磁图(¹³CNMR)

产品名称:2-环戊烯酮

CAS:930-30-3

分子式:C5H6O

分子量: 82.1

InChI:InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2

InChIKey: BZKFMUIJRXWWQK-UHFFFAOYSA-N

Smiles:C1(=O)CCC=C1

Mass

MS-NW-1594          
2-cyclopenten-1-one
C5H6O               (Mass of molecular ion:     82)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.0
      18.0       1.5
      25.0       1.6
      26.0      15.4
      27.0      26.0
      28.0      26.0
      29.0       1.0
      31.0       1.2
      37.0       3.2
      38.0       4.8
      39.0      66.7
      40.0       3.2
      41.0       2.3
      42.0       3.3
      49.0       2.3
      50.0       7.6
      51.0       7.7
      52.0       4.6
      53.0      34.5
      54.0      36.6
      55.0      17.2
      56.0       7.4
      81.0      13.5
      82.0     100.0
      83.0       5.7
      84.0       2.1

parameter in CCl4

90 MHz in CDCl3

¹H NMR	300 MHz
C₅ H₆ O	in CCl₄
2-cyclopenten-1-one

    Parameter     ppm  Hz

      D(A)         7.63
      D(B)         6.11
      D(C)         2.64
      D(D)         2.24
       J(A,B)          5.8
       J(A,C)          2.6
       J(A,C')         2.6
       J(A,D)          0.0
       J(A,D')         0.0
       J(B,C)          2.2
       J(B,C')         2.2
       J(B,D)          0.0
       J(B,D')         0.0
       J(C,C')       -19.0
       J(C,D)          7.3
       J(C,D')         2.5
       J(C',D)         2.5
       J(C',D')        7.3
       J(D,D')       -19.5
     
     DEPUY,C.H. ET AL. J.CHEM.ENG.DATA 11, 102 (1966)

     Hz     ppm     Int.

   2294.50   7.648    243
   2291.93   7.640    476
   2289.25   7.631    320
   2288.80   7.629    323
   2286.18   7.621    488
   2283.56   7.612    250
   1838.09   6.127    253
   1835.87   6.120    491
   1833.70   6.112    274
   1832.34   6.108    266
   1830.12   6.100    479
   1827.96   6.093    249
    799.44   2.665    229
    797.02   2.657    436
    794.60   2.649    588
    792.23   2.641    553
    789.71   2.632    639
    787.29   2.624    508
    784.87   2.616    267
    676.78   2.256   1000
    674.21   2.247    402
    671.84   2.239    805
    669.72   2.232    378
    667.00   2.223    848

¹H NMR	89.56 MHz
C₅ H₆ O	0.04 ml : 0.5 ml CDCl₃
2-cyclopenten-1-one

    Assign.     Shift(ppm)

      A             7.749
      B             6.205
      C             2.704
      D             2.360
     
     J(A,B)=5.7HZ
     J(A,C)=2.6HZ
     J(B,C)=2.2HZ

     Hz     ppm     Int.

    699.56   7.812    384
    696.94   7.782    762
    694.25   7.752    447
    693.88   7.748    463
    691.25   7.719    782
    688.63   7.690    413
    560.69   6.261    430
    558.50   6.237    863
    556.38   6.213    428
    555.00   6.197    415
    552.81   6.173    817
    550.75   6.150    408
    250.63   2.799    141
    250.13   2.793    155
    248.00   2.770    370
    247.44   2.763    194
    245.81   2.745    415
    243.13   2.715    440
    240.88   2.690    427
    240.44   2.685    424
    239.25   2.672    315
    238.38   2.662    483
    236.63   2.643    268
    235.81   2.633    267
    216.19   2.414    954
    215.25   2.404   1000
    213.75   2.387    661
    213.44   2.384    651
    211.00   2.356    715
    210.31   2.349    664
    208.75   2.331    521
    206.63   2.308    637
    206.00   2.301    648
    203.31   2.271     53

in CDCl3