環(huán)十二酮(830-13-7)質(zhì)譜(MS)

產(chǎn)品名稱:環(huán)十二酮

CAS:830-13-7

分子式:C12H22O

分子量: 182.3

InChI:InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

InChIKey: SXVPOSFURRDKBO-UHFFFAOYSA-N

Smiles:C1(=O)CCCCCCCCCCC1

Mass

MS-NW-4529          
cyclododecanone
C12H22O             (Mass of molecular ion:    182)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.5
      18.0       1.9
      26.0       1.4
      27.0      24.9
      28.0       9.7
      29.0      32.5
      31.0       1.2
      39.0      23.9
      40.0       5.5
      41.0      91.6
      42.0      31.8
      43.0      41.6
      44.0       1.6
      45.0       1.3
      51.0       1.6
      52.0       1.0
      53.0       9.0
      54.0      17.0
      55.0      94.0
      56.0      37.1
      57.0      17.6
      58.0     100.0
      59.0      30.3
      60.0       1.3
      65.0       1.8
      66.0       2.6
      67.0      22.9
      68.0      23.6
      69.0      43.6
      70.0      24.1
      71.0      96.5
      72.0       9.6
      77.0       1.7
      78.0       1.6
      79.0      10.3
      80.0      11.5
      81.0      24.2
      82.0      42.3
      83.0      35.0
      84.0      29.8
      85.0      11.4
      86.0       3.5
      91.0       1.1
      93.0       9.1
      94.0       8.0
      95.0      15.5
      96.0      20.1
      97.0      34.0
      98.0      57.8
      99.0       8.6
     100.0       5.9
     107.0       7.0
     108.0       7.4
     109.0       5.7
     110.0       3.5
     111.0      42.5
     112.0      13.9
     113.0       3.9
     114.0       5.1
     121.0       7.1
     122.0      14.2
     123.0       3.4
     124.0      19.0
     125.0      24.9
     126.0       7.0
     127.0       3.4
     135.0       8.1
     136.0       2.0
     138.0       1.0
     139.0      15.5
     140.0       2.9
     141.0       1.3
     149.0       3.3
     153.0       2.9
     154.0       1.9
     164.0       2.3
     167.0       2.7
     182.0      34.2
     183.0       5.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₂₂ O	0.043 g : 0.5 ml CDCl₃
cyclododecanone

    Assign.     Shift(ppm)

      A             2.46
      B             1.72
      C             1.30

     Hz     ppm     Int.

    226.75   2.532    170
    222.81   2.488    102
    220.75   2.465    176
    218.00   2.435     95
    217.44   2.428     89
    214.63   2.397    318
    159.38   1.780    101
    156.63   1.749     64
    155.88   1.741     72
    152.75   1.706     95
    151.13   1.688     69
    150.06   1.676     63
    146.88   1.641     86
    116.00   1.296   1000
    107.88   1.205     56

in CDCl3