4694-12-6

2,4,4-三甲基环戊酮(4694-12-6)核磁图(¹HNMR)

产品名称:2,4,4-三甲基环戊酮

CAS:4694-12-6

分子式:C8H14O

分子量: 126.2

InChI:InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3

InChIKey: OXTQEWUBDTVSFB-UHFFFAOYSA-N

Smiles:C1(=O)CC(C)(C)CC1C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9713          
2,4,4-trimethylcyclopentanone
C8H14O              (Mass of molecular ion:    126)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.3
      18.0       1.8
      27.0      11.2
      28.0       4.3
      29.0       8.2
      38.0       1.1
      39.0      17.0
      40.0       4.6
      41.0      45.6
      42.0      25.9
      43.0       9.9
      50.0       1.2
      51.0       2.4
      52.0       1.1
      53.0       5.2
      54.0       1.3
      55.0      33.7
      56.0      68.6
      57.0      12.4
      58.0       1.6
      65.0       2.0
      67.0       4.3
      68.0       1.7
      69.0      52.7
      70.0      11.8
      71.0       1.9
      77.0       3.1
      79.0       2.1
      81.0       1.7
      82.0       1.9
      83.0     100.0
      84.0      15.2
      85.0       1.3
      91.0       8.0
      92.0       1.8
      93.0       5.3
      95.0       1.3
      97.0       1.6
     105.0       1.0
     106.0       1.5
     108.0       1.8
     109.0       1.9
     111.0       9.6
     112.0       1.0
     126.0      30.1
     127.0       3.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₄ O	0.05 ml : 0.5 ml CDCl₃
2,4,4-trimethylcyclopentanone

    Assign.     Shift(ppm)

      A             2.403
      B     *1      2.145
      C     *2      2.037
      D     *1      2.040
      E     *2      1.407
      F     *3      1.177
      G             1.097
      J     *3      1.074

     Hz     ppm     Int.

    971.56   2.432     36
    965.94   2.417     33
    964.48   2.414     57
    963.13   2.410     39
    961.43   2.406     35
    959.96   2.403     44
    957.52   2.396     46
    956.05   2.393     40
    954.35   2.388     37
    953.00   2.385     61
    951.54   2.381     40
    945.92   2.367     42
    944.46   2.364     36
    872.31   2.183     47
    870.85   2.180     57
    870.12   2.178     62
    868.65   2.174     52
    854.00   2.137     96
    851.93   2.132    133
    850.34   2.128    110
    827.15   2.070     68
    824.95   2.065     69
    821.17   2.055    215
    818.73   2.049     83
    816.41   2.043     67
    814.58   2.039     81
    812.26   2.033     72
    806.03   2.017     69
    803.47   2.011    137
    574.10   1.437     88
    562.01   1.407    131
    549.93   1.377     75
    470.70   1.178   1000
    442.14   1.107    724
    435.06   1.089    712
    432.62   1.083    107
    429.44   1.075    784

in CDCl3