123-95-5

硬脂酸丁酯(123-95-5)核磁图(¹³CNMR)

产品名称:硬脂酸丁酯

CAS:123-95-5

分子式:C22H44O2

分子量: 340.58

InChI:InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

InChIKey: ULBTUVJTXULMLP-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)CCCCCCCCCCCCCCCCC

Mass

MS-NW-5517          
butyl octadecanoate
C22H44O2            (Mass of molecular ion:    340)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.7
      27.0       6.0
      28.0       3.8
      29.0      20.0
      31.0       1.6
      39.0       3.6
      41.0      31.8
      42.0       6.3
      43.0      36.5
      44.0       1.5
      45.0       1.0
      53.0       1.6
      54.0       2.7
      55.0      24.1
      56.0     100.0
      57.0      51.8
      58.0       2.7
      59.0       1.1
      60.0      21.7
      61.0      15.0
      67.0       4.1
      68.0       3.0
      69.0      14.3
      70.0       5.0
      71.0      16.1
      72.0       1.2
      73.0      24.5
      74.0       2.9
      79.0       1.0
      81.0       3.9
      82.0       3.0
      83.0      11.1
      84.0       6.7
      85.0       9.6
      86.0       1.0
      87.0       4.8
      95.0       3.8
      96.0       2.3
      97.0       8.6
      98.0      12.3
      99.0       3.0
     101.0       6.6
     102.0       1.2
     109.0       2.3
     110.0       1.1
     111.0       5.0
     112.0       3.2
     113.0       1.6
     115.0       4.3
     116.0      11.6
     117.0       6.1
     121.0       1.0
     123.0       1.3
     125.0       2.5
     127.0       1.0
     129.0      18.2
     130.0       2.0
     139.0       1.6
     143.0       2.3
     153.0       1.0
     157.0       1.8
     171.0       3.0
     185.0       5.9
     186.0       1.0
     199.0       1.5
     213.0       2.8
     227.0       1.7
     229.0       1.2
     239.0       8.2
     240.0       1.6
     241.0       3.2
     255.0       1.0
     256.0       4.2
     257.0      12.9
     258.0       2.4
     267.0       7.9
     268.0       1.7
     284.0       4.5
     285.0      12.7
     286.0       2.6
     312.0       2.7
     340.0       4.0
     341.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₂ H₄₄ O₂	0.04 ml : 0.5 ml CDCl₃
butyl octadecanoate

    Assign.     Shift(ppm)

      A             4.068
      B             2.29
      C          1.73 to 1.33
      D             1.26
      E             0.93
      F             0.88

     Hz     ppm     Int.

    364.38   4.069     60
    357.94   3.997     30
    205.13   2.291     30
    118.56   1.324     39
    112.69   1.259   1000
     90.06   1.006     31
     89.44   0.999     31
     83.56   0.934     85
     82.00   0.916     33
     78.81   0.880     58

in CDCl3