順-1,3-二甲基環(huán)己烷(638-04-0)核磁圖(¹³CNMR)

產(chǎn)品名稱:順-1,3-二甲基環(huán)己烷

CAS:638-04-0

分子式:C8H16

分子量: 112.21

InChI:InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+

InChIKey: SGVUHPSBDNVHKL-OCAPTIKFNA-N

Smiles:[C@@H]1(C)CCC[C@H](C)C1 |&1:0,5,r|

Mass

MS-NW-4269          
cis-1,3-dimethylcyclohexane
C8H16               (Mass of molecular ion:    112)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       9.2
      28.0       1.7
      29.0       8.9
      39.0      11.0
      40.0       2.1
      41.0      28.8
      42.0      15.6
      43.0      11.6
      51.0       1.0
      53.0       3.5
      54.0       1.9
      55.0      91.7
      56.0      21.7
      57.0       4.5
      58.0       1.1
      67.0       3.5
      68.0       2.4
      69.0      20.9
      70.0      10.4
      71.0       2.6
      81.0       1.9
      82.0       1.4
      83.0       6.4
      84.0       3.4
      85.0       1.2
      95.0       1.3
      96.0       2.9
      97.0     100.0
      98.0       8.1
     111.0       1.5
     112.0      24.5
     113.0       2.3

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₆	0.05 ml : 0.5 ml CDCl₃
cis-1,3-dimethylcyclohexane

    Assign.     Shift(ppm)

      A             1.69
      B             1.65
      C             1.63
      D             1.34
      E             1.250
      F             0.861
      G             0.770
      J             0.540

     Hz     ppm     Int.

    683.84   1.712     39
    680.54   1.703     57
    677.37   1.695     49
    673.95   1.687     36
    670.90   1.679     50
    667.85   1.672     78
    664.55   1.663     76
    661.62   1.656    103
    660.64   1.654    106
    658.81   1.649    121
    656.62   1.643    137
    655.03   1.640    143
    651.73   1.631     85
    649.78   1.626     70
    645.87   1.617    133
    643.31   1.610    154
    641.97   1.607    141
    553.10   1.384     39
    550.05   1.377     44
    547.97   1.372     41
    546.63   1.368     54
    544.80   1.364     62
    541.63   1.356     80
    538.21   1.347     82
    535.03   1.339     84
    533.33   1.335     57
    531.62   1.331     66
    529.91   1.326     60
    528.56   1.323     49
    526.61   1.318     54
    523.32   1.310     50
    522.09   1.307     35
    520.02   1.302     40
    518.43   1.298     38
    508.79   1.274     44
    505.25   1.265     71
    501.71   1.256     40
    495.73   1.241     42
    492.19   1.232     70
    488.77   1.223     44
    479.37   1.200     33
    347.41   0.870   1000
    340.70   0.853    935
    329.71   0.825     33
    327.27   0.819     55
    324.34   0.812     63
    314.94   0.789    119
    311.65   0.780    107
    303.10   0.759     97
    302.00   0.756     88
    299.56   0.750    104
    289.92   0.726     41
    286.25   0.717     40
    233.40   0.585     46
    221.80   0.555    101
    208.86   0.523     87
    197.14   0.494     39

¹H NMR	89.56 MHz
C₈ H₁₆	0.04 ml : 0.5 ml CDCl₃
cis-1,3-dimethylcyclohexane

    Assign.     Shift(ppm)

      A           1.8 to 1.45
      B           1.4 to 1.15
      C             0.865
      D          1.09 to 0.40

     Hz     ppm     Int.

    152.44   1.703    134
    138.69   1.549    140
     83.13   0.929     98
     79.88   0.892   1000
     73.81   0.825    654
     69.88   0.781     69
     51.75   0.578     62
     40.94   0.458     42

in CDCl3