541-85-5

5-甲基-3-庚酮(541-85-5)核磁图(¹³CNMR)

产品名称:5-甲基-3-庚酮

CAS:541-85-5

分子式:C8H16O

分子量: 128.21

InChI:InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-N

Smiles:CCC(=O)CC(C)CC

Mass

MS-NW-0713          
5-methyl-3-heptanone
C8H16O              (Mass of molecular ion:    128)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       1.2
      15.0       1.6
      18.0       1.5
      26.0       2.1
      27.0      25.6
      28.0       9.8
      29.0      70.4
      30.0       1.6
      39.0      14.5
      40.0       2.2
      41.0      32.4
      42.0       9.5
      43.0      99.6
      44.0       3.5
      51.0       1.4
      53.0       3.2
      54.0       1.4
      55.0      11.3
      56.0       7.3
      57.0     100.0
      58.0       3.6
      69.0       2.3
      70.0       1.5
      71.0      87.9
      72.0      82.4
      73.0      18.9
      74.0       1.0
      81.0       1.3
      85.0       1.6
      99.0      66.0
     100.0       4.7
     128.0      25.8
     129.0       2.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O	0.04 ml : 0.5 ml CDCl₃
5-methyl-3-heptanone

    Assign.     Shift(ppm)

      A             2.45
      B             2.26
      C             1.92
      D             1.26
      E             1.05
      F             0.88
      G             0.87

     Hz     ppm     Int.

    219.31   2.449    258
    212.06   2.368    368
    206.00   2.301    256
    198.81   2.220    222
    190.69   2.130     60
    183.31   2.047     64
    176.06   1.966     45
    169.56   1.894     51
    163.25   1.823     38
    121.69   1.359     70
    117.63   1.314     90
    113.88   1.272     90
    112.38   1.255     81
    110.81   1.238    113
    108.44   1.211     73
    107.25   1.198     67
    105.00   1.173     65
    103.81   1.160     98
    100.81   1.126    391
     93.75   1.047   1000
     86.19   0.963    391
     85.75   0.958    359
     85.06   0.950    328
     81.94   0.915    740
     78.50   0.877    316
     77.88   0.870    352
     75.56   0.844    653

in CDCl3