27147-71-3

2-甲基十六烷酸(27147-71-3)核磁图(¹HNMR)

产品名称:2-甲基十六烷酸

CAS:27147-71-3

分子式:C17H34O2

分子量: 270.45

InChI:InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

InChIKey: AXPAUZGVNGEWJD-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)CCCCCCCCCCCCCC

Mass

MS-IW-3626          
2-methylhexadecanoic acid
C17H34O2            (Mass of molecular ion:    270)

   Source Temperature: 150 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       2.0
      27.0       2.6
      28.0       1.1
      29.0       8.1
      39.0       2.0
      41.0      18.9
      42.0       4.2
      43.0      25.4
      45.0       3.0
      53.0       1.1
      54.0       1.2
      55.0      19.7
      56.0       5.4
      57.0      17.8
      59.0       1.6
      67.0       1.8
      68.0       1.0
      69.0      12.8
      70.0       2.7
      71.0       7.5
      73.0       4.2
      74.0     100.0
      75.0       4.9
      81.0       1.4
      83.0       7.2
      84.0       1.5
      85.0       3.9
      87.0      53.4
      88.0       3.9
      95.0       1.0
      97.0       4.9
      98.0       2.6
      99.0       1.1
     101.0       4.4
     102.0       8.7
     111.0       2.2
     112.0       1.3
     115.0       4.8
     116.0       1.7
     129.0      11.3
     130.0       2.3
     143.0      12.5
     144.0       1.7
     157.0       5.3
     171.0       4.9
     185.0       4.3
     196.0       1.7
     199.0       4.3
     213.0       8.7
     214.0       1.3
     227.0       4.8
     241.0       1.1
     270.0      44.7
     271.0       8.7
     298.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₇ H₃₄ O₂	0.039 g : 0.5 ml CDCl₃
2-methylhexadecanoic acid

    Assign.     Shift(ppm)

      A            12.
      B             2.450
      C             1.673
      D             1.42
      E             1.3
      F             1.26
      G             1.174
      J             0.878

     Hz     ppm     Int.

    983.40   2.461     32
    976.32   2.443     33
    669.43   1.676     21
    533.94   1.337     29
    501.71   1.256   1000
    472.90   1.184    213
    466.06   1.167    215
    358.15   0.897     67
    351.56   0.880    181
    344.73   0.863     78

in CDCl3