589-43-5

2,4-二甲基己烷(589-43-5)核磁图(¹³CNMR)

产品名称:2,4-二甲基己烷

CAS:589-43-5

分子式:C8H18

分子量: 114.23

InChI:InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3

InChIKey: HDGQICNBXPAKLR-UHFFFAOYSA-N

Smiles:CC(C)CC(C)CC

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-3372          
2,4-dimethylhexane
C8H18               (Mass of molecular ion:    114)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0      11.6
      29.0      18.8
      39.0       9.4
      40.0       1.5
      41.0      33.7
      42.0       8.6
      43.0     100.0
      44.0       3.6
      45.0       1.7
      53.0       2.0
      55.0       9.8
      56.0      32.9
      57.0      84.6
      58.0       4.2
      69.0       5.4
      70.0      11.5
      71.0      18.7
      72.0       1.1
      84.0      11.7
      85.0      61.7
      86.0       4.3
      99.0       1.5
     114.0       2.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₈	0.04 ml : 0.5 ml CDCl₃
2,4-dimethylhexane

    Assign.     Shift(ppm)

      A             1.63
      B             1.38
      C             1.31
      D             1.11
      E             1.11
      F             0.97
      G             0.866
      J             0.858
      K             0.840
      L             0.827
     
     J(J,C)=J(J,E)=7.4 HZ.
     J(C,B)=5.2 HZ.
     J(B,E)=7.4 HZ.
     J(B,L)=6.5 HZ.
     J(B,F)=6.1 HZ.
     J(F,D)=-13.5 HZ
     J(A,F)=J(A,D)=8.2 HZ.
     J(A,K)=6.4 HZ.
     J(A,G)=6.4 HZ
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.

     Hz     ppm     Int.

    153.94   1.719     41
    147.44   1.647     62
    140.81   1.573     62
    140.19   1.566     59
    134.56   1.503     53
    133.88   1.495     55
    132.63   1.481     32
    132.13   1.476     34
    131.38   1.467     31
    130.69   1.460     31
    129.13   1.442     40
    127.75   1.427     54
    126.38   1.412     36
    125.81   1.405     36
    124.50   1.391     49
    123.00   1.374     44
    120.63   1.347     62
    118.94   1.329     79
    117.31   1.310     62
    116.13   1.297     47
    114.63   1.280    104
    113.44   1.267     68
    112.94   1.262     67
    111.25   1.243    143
    107.19   1.197     74
    105.75   1.181     84
    103.31   1.154     95
    101.69   1.136    138
     99.06   1.107     56
     97.38   1.088    172
     96.56   1.079    168
     94.44   1.055    139
     91.00   1.017    159
     89.06   0.995    138
     86.19   0.963     80
     81.94   0.915    378
     80.81   0.903    915
     78.38   0.876   1000
     77.06   0.861    889
     74.31   0.830    835
     71.94   0.804    831
     71.19   0.795    706
     66.31   0.741     70

in CDCl3