18720-65-5

5-甲基-3-庚醇(18720-65-5)核磁图(¹³CNMR)

产品名称:5-甲基-3-庚醇

CAS:18720-65-5

分子式:C8H18O

分子量: 130.23

InChI:InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3

InChIKey: SECKOSOTZOBWEI-UHFFFAOYSA-N

Smiles:CCC(O)CC(C)CC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-8659          
5-methyl-3-heptanol
C8H18O              (Mass of molecular ion:    130)

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

      18.0       1.6
      27.0       6.3
      28.0       2.2
      29.0      15.8
      31.0      15.4
      39.0       5.3
      41.0      31.3
      42.0       4.2
      43.0      12.9
      44.0       1.5
      45.0      16.0
      53.0       1.8
      55.0      39.7
      56.0      20.2
      57.0      60.9
      58.0       9.5
      59.0     100.0
      60.0       3.9
      67.0       1.0
      69.0       4.4
      70.0      10.8
      71.0       6.8
      72.0       1.3
      73.0       1.0
      83.0      91.3
      84.0       9.0
      85.0       1.4
      97.0       1.4
     101.0      35.1
     102.0       2.4
     112.0       8.4
     113.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₈ O	0.05 ml : 0.5 ml CDCl₃
5-methyl-3-heptanol

    Assign.     Shift(ppm)

      A             3.603
      B             2.03
      C             1.56
      D     *1      1.43
      E     *1      1.30
      F     *1      1.17
      G             0.940
      J             0.89
      K             0.88
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   1447.14   3.622     71
   1445.68   3.618     57
   1442.14   3.609    118
   1437.87   3.598     78
   1434.57   3.590     88
    813.35   2.036    407
    627.93   1.572     49
    620.73   1.554     65
    617.55   1.546     60
    613.28   1.535     75
    609.99   1.527     73
    609.25   1.525     68
    606.81   1.519     75
    605.71   1.516     61
    603.76   1.511     78
    602.54   1.508     68
    601.56   1.506     69
    600.46   1.503     67
    599.24   1.500     85
    596.19   1.492     89
    595.21   1.490     85
    592.77   1.484    111
    591.80   1.481     89
    587.65   1.471    181
    585.33   1.465    147
    580.20   1.452    234
    577.64   1.446    114
    572.75   1.434    229
    570.56   1.428    149
    567.99   1.422     88
    566.65   1.418    102
    565.55   1.416    116
    563.11   1.410    188
    558.47   1.398    117
    556.76   1.394    154
    551.76   1.381    116
    549.44   1.375    120
    544.43   1.363    102
    541.87   1.356     49
    538.70   1.348     52
    531.13   1.329     82
    526.12   1.317    107
    523.56   1.311     73
    519.53   1.300     86
    518.19   1.297    125
    511.72   1.281     82
    497.92   1.246     54
    490.48   1.228     65
    483.15   1.209     98
    477.78   1.196    110
    475.71   1.191    102
    474.61   1.188     89
    469.60   1.176     87
    468.26   1.172     92
    464.11   1.162    128
    460.69   1.153     66
    455.93   1.141     83
    454.35   1.137     68
    450.81   1.129     75
    448.85   1.124     57
    448.49   1.123     57
    442.50   1.108     60
    383.30   0.960    597
    375.85   0.941   1000
    368.41   0.922    519
    362.06   0.906    829
    358.40   0.897    733
    356.57   0.893    486
    355.47   0.890    743
    354.00   0.886    758
    351.81   0.881    683
    349.24   0.874    661
    346.44   0.867    340
    341.80   0.856    275

in CDCl3