124-07-2

辛酸(124-07-2)質(zhì)譜(MS)

產(chǎn)品名稱:辛酸

CAS:124-07-2

分子式:C8H16O2

分子量: 144.21

InChI:InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCCC

Mass

MS-NW-0835          
octanoic acid
C8H16O2             (Mass of molecular ion:    144)

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

      18.0       2.5
      27.0      14.9
      28.0       9.6
      29.0      18.6
      31.0       1.3
      32.0       2.2
      39.0      10.6
      40.0       1.6
      41.0      25.8
      42.0       7.3
      43.0      40.4
      44.0       1.2
      45.0       5.9
      53.0       1.8
      54.0       1.0
      55.0      23.0
      56.0       7.1
      57.0       8.9
      59.0       3.3
      60.0     100.0
      61.0      12.7
      67.0       1.9
      69.0       9.9
      70.0       1.6
      73.0      64.4
      74.0       6.3
      82.0       3.4
      83.0       3.9
      84.0      20.0
      85.0      22.3
      86.0       1.3
      87.0      12.6
      88.0       1.0
      97.0       1.7
      98.0       2.3
     101.0      18.6
     102.0       1.6
     115.0       8.4
     144.0       3.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
octanoic acid

    Assign.     Shift(ppm)

      A            11.6
      B             2.338
      C             1.63
      D             1.29
      E             0.885

     Hz     ppm     Int.

   1043.99  11.657    125
    218.12   2.436    121
    217.31   2.427    125
    214.60   2.397     52
    210.72   2.353    351
    206.25   2.303     68
    203.39   2.271    283
    200.10   2.235     46
    198.78   2.220     33
    198.49   2.217     31
    197.97   2.211     28
    197.61   2.207     27
    146.12   1.632    142
    116.82   1.305   1000
     84.16   0.940    209
     79.03   0.883    524
     73.02   0.816    150

in CDCl3