十一烷酸(112-37-8)質(zhì)譜(MS)

產(chǎn)品名稱:十一烷酸

CAS:112-37-8

分子式:C11H22O2

分子量: 186.29

InChI:InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCCCCCC

Mass

MS-NW-2666          
undecanoic acid
C11H22O2            (Mass of molecular ion:    186)

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

      18.0       1.3
      27.0      14.4
      28.0       2.9
      29.0      23.2
      31.0       1.2
      39.0       9.3
      40.0       1.7
      41.0      39.9
      42.0       9.5
      43.0      51.8
      44.0       1.7
      45.0       5.4
      53.0       2.5
      54.0       3.2
      55.0      35.8
      56.0      10.0
      57.0      36.5
      58.0       1.7
      59.0       3.6
      60.0     100.0
      61.0      16.1
      67.0       3.2
      68.0       3.3
      69.0      20.9
      70.0       7.4
      71.0      35.5
      72.0       2.0
      73.0      97.6
      74.0       8.5
      81.0       2.4
      82.0       3.5
      83.0      11.6
      84.0       8.4
      85.0      22.5
      86.0       1.5
      87.0      15.3
      88.0       1.8
      95.0       1.6
      96.0       1.9
      97.0       8.9
      98.0       7.3
     101.0       8.5
     102.0       1.3
     111.0       2.1
     112.0       1.4
     115.0      10.0
     116.0       1.0
     124.0       5.2
     125.0       1.2
     126.0       6.2
     127.0       3.4
     129.0      24.4
     130.0       2.0
     143.0      19.9
     144.0       2.0
     157.0       5.1
     186.0      10.5
     187.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₂₂ O₂	0.04 g : 0.5 ml CDCl₃
undecanoic acid

    Assign.     Shift(ppm)

      A            10.4
      B             2.34
      C             1.63
      D             1.27
      E             0.88

     Hz     ppm     Int.

    217.90   2.434     45
    216.96   2.423     47
    210.29   2.349    126
    202.77   2.265    101
    153.55   1.715     33
    153.21   1.711     32
    152.78   1.706     33
    152.44   1.703     32
    151.50   1.692     31
    150.73   1.684     31
    150.39   1.680     31
    149.54   1.670     33
    146.12   1.632     49
    145.78   1.628     48
    144.32   1.612     44
    142.61   1.593     37
    140.82   1.573     38
    140.48   1.569     38
    139.62   1.559     39
    139.37   1.557     39
    139.11   1.554     39
    138.60   1.548     38
    138.17   1.543     37
    136.38   1.523     32
    135.86   1.517     30
    133.22   1.488     32
    132.70   1.482     33
    131.76   1.472     34
    129.20   1.443     45
    127.83   1.428     47
    125.44   1.401     58
    113.48   1.268   1000
     83.91   0.937     74
     82.63   0.923     67
     78.78   0.880    232
     72.63   0.811     53

in CDCl3