706-31-0

1,5,9-環(huán)十二碳三烯(706-31-0)質譜(MS)

產品名稱:1,5,9-環(huán)十二碳三烯

CAS:706-31-0

分子式:C12H18

分子量: 162.27

InChI:InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+

InChIKey: ZOLLIQAKMYWTBR-RYMQXAEESA-N

Smiles:C1CCC=CCCC=CCCC=1 |c:3,t:7,11|

Mass

MS-NW-0887          
cis,trans,trans-1,5,9-cyclododecatriene
C12H18              (Mass of molecular ion:    162)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0      15.7
      28.0       6.5
      29.0       4.7
      38.0       1.0
      39.0      37.0
      40.0       4.1
      41.0      30.9
      42.0       1.7
      50.0       1.6
      51.0       5.4
      52.0       3.3
      53.0      13.8
      54.0     100.0
      55.0       8.8
      63.0       1.7
      65.0       8.3
      66.0      12.5
      67.0      52.3
      68.0       3.7
      77.0      11.9
      78.0       9.4
      79.0      59.0
      80.0      41.9
      81.0       7.7
      82.0       1.0
      91.0      21.5
      92.0      10.0
      93.0      38.1
      94.0      10.4
      95.0       6.1
      96.0       1.3
     105.0       9.4
     106.0       6.8
     107.0       6.0
     108.0       6.2
     119.0      18.6
     120.0      10.6
     121.0      10.3
     122.0       1.0
     133.0      20.5
     134.0      16.9
     135.0       2.1
     147.0       3.7
     161.0       1.3
     162.0       7.9
     163.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₈	0.05 ml : 0.5 ml CDCl₃
cis,trans,trans-1,5,9-cyclododecatriene

    Assign.     Shift(ppm)

      A             5.306
      B     *1      5.208
      C     *1      5.070
      D     *2      2.10
      E     *2      2.06
      F     *2      2.02

     Hz     ppm     Int.

   2136.35   5.346     48
   2125.37   5.319    294
   2120.61   5.307    395
   2115.60   5.294    293
   2104.61   5.267     56
   2098.02   5.250    115
   2094.73   5.242     49
   2090.82   5.232    203
   2083.01   5.213    226
   2075.56   5.194    326
   2068.60   5.177    184
   2036.74   5.097    156
   2032.59   5.086    252
   2030.64   5.082    194
   2028.08   5.075    149
   2021.73   5.059    109
   2017.21   5.048    155
   2012.94   5.037     93
    840.58   2.104    434
    809.33   2.026   1000
    806.15   2.018    814
    802.86   2.009    961

in CDCl3