十二酸丁酯(106-18-3)Raman光譜

產(chǎn)品名稱:十二酸丁酯

CAS:106-18-3

分子式:C16H32O2

分子量: 256.42

InChI:InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3

InChIKey: NDKYEUQMPZIGFN-UHFFFAOYSA-N

Smiles:C(OCCCC)(=O)CCCCCCCCCCC

Mass

MS-NW-0372          
butyl dodecanoate
C16H32O2            (Mass of molecular ion:    256)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      27.0       5.0
      28.0       2.0
      29.0      18.0
      39.0       3.5
      41.0      29.4
      42.0       5.4
      43.0      26.9
      53.0       1.4
      54.0       2.2
      55.0      20.9
      56.0     100.0
      57.0      41.7
      58.0       1.8
      60.0      22.5
      61.0      13.2
      67.0       3.0
      68.0       2.0
      69.0      10.4
      70.0       2.8
      71.0      10.2
      73.0      20.9
      74.0       2.3
      81.0       2.8
      82.0       1.5
      83.0       7.0
      84.0       4.3
      85.0       6.8
      87.0       4.2
      95.0       3.1
      96.0       1.3
      97.0       5.1
      98.0       5.0
      99.0       1.3
     101.0       8.2
     109.0       1.7
     111.0       2.4
     112.0       1.2
     115.0       3.7
     116.0      22.2
     117.0       7.7
     125.0       1.4
     129.0      15.6
     130.0       1.4
     138.0       1.1
     143.0       2.3
     155.0       2.0
     157.0       4.6
     171.0       3.0
     172.0       1.0
     173.0       4.0
     183.0      23.6
     184.0       3.1
     185.0       4.2
     199.0       1.1
     200.0       8.6
     201.0      53.8
     202.0       7.1
     211.0       3.3
     213.0       2.0
     228.0       2.2
     229.0       7.6
     230.0       1.2
     239.0       1.4
     256.0      15.4
     257.0       5.9
     264.0       1.3
     284.0       4.1
     285.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₆ H₃₂ O₂	0.04 ml : 0.5 ml CDCl₃
butyl dodecanoate

    Assign.     Shift(ppm)

      A             4.063
      B             2.276
      C          1.63 to 1.51
      D             1.42
      E             1.32
      F             1.26
      G             0.93
      J             0.88

     Hz     ppm     Int.

    370.88   4.142     50
    364.44   4.070    135
    358.00   3.998     69
    205.25   2.292     74
    197.63   2.207     60
    151.44   1.691     36
    149.25   1.667     31
    144.75   1.617     59
    142.69   1.594     49
    139.00   1.553     58
    138.88   1.551     58
    138.50   1.547     58
    137.00   1.530     55
    133.19   1.488     55
    131.81   1.472     43
    128.94   1.440     43
    127.69   1.426     53
    125.56   1.402     50
    121.81   1.361     67
    118.63   1.325    102
    118.50   1.324    102
    112.81   1.260   1000
     90.06   1.006     81
     83.63   0.934    199
     82.13   0.918     85
     78.81   0.880    139
     76.13   0.851     59
     74.06   0.827     36
     72.81   0.813     33

in CDCl3