2050-23-9

辛二酸二乙酯(2050-23-9)质谱(MS)

产品名称:辛二酸二乙酯

CAS:2050-23-9

分子式:C12H22O4

分子量: 230.3

InChI:InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3

InChIKey: PEUGOJXLBSIJQS-UHFFFAOYSA-N

Smiles:C(OCC)(=O)CCCCCCC(OCC)=O

Mass

MS-KW-0946          
diethyl suberate
C12H22O4            (Mass of molecular ion:    230)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.0
      17.0       1.2
      18.0       6.0
      26.0       5.5
      27.0      27.8
      28.0      21.3
      29.0      74.1
      30.0       2.6
      31.0      11.1
      39.0      11.2
      40.0       3.7
      41.0      48.7
      42.0      18.2
      43.0      31.2
      44.0       6.5
      45.0      26.1
      46.0       2.2
      51.0       1.2
      52.0       1.0
      53.0       4.3
      54.0       5.9
      55.0      80.6
      56.0      23.2
      57.0       5.9
      58.0       1.3
      59.0       4.3
      60.0      37.5
      61.0      29.6
      62.0       1.1
      65.0       1.7
      66.0       1.8
      67.0      11.2
      68.0      24.0
      69.0      78.4
      70.0      35.8
      71.0       5.7
      73.0      35.1
      74.0       4.5
      77.0       1.9
      78.0       1.3
      79.0       5.7
      81.0       7.5
      82.0      12.5
      83.0      59.5
      84.0      12.2
      85.0       3.8
      86.0       1.1
      87.0      10.0
      88.0      54.7
      89.0       4.1
      91.0       3.8
      92.0       1.5
      93.0       4.9
      94.0       3.1
      95.0       3.1
      96.0       5.2
      97.0      74.4
      98.0       6.6
      99.0       2.9
     100.0       1.2
     101.0      30.9
     102.0       3.3
     109.0       4.2
     110.0      21.3
     111.0      46.7
     112.0       6.8
     113.0       3.1
     114.0       1.4
     115.0      41.1
     116.0       3.4
     120.0       1.4
     121.0       2.2
     127.0       2.5
     128.0      10.0
     129.0       8.1
     130.0       3.5
     137.0       3.7
     138.0      80.3
     139.0      48.6
     140.0       5.7
     141.0       3.6
     142.0       5.5
     143.0     100.0
     144.0       9.2
     155.0       1.1
     156.0       9.3
     157.0       8.6
     158.0       5.9
     184.0       4.6
     185.0      92.7
     186.0      10.5
     187.0       1.2
     188.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₂₂ O₄	0.04 ml : 0.5 ml CDCl₃
diethyl suberate

    Assign.     Shift(ppm)

      A             4.124
      B             2.291
      C             1.632
      D             1.343
      E             1.255

     Hz     ppm     Int.

   1659.06   4.152    178
   1651.98   4.134    485
   1644.78   4.116    473
   1637.70   4.098    172
    923.10   2.310    249
    915.77   2.292    390
    908.08   2.273    260
    666.38   1.668     33
    663.70   1.661     32
    658.94   1.649     90
    656.49   1.643     70
    654.05   1.637     74
    651.61   1.631    112
    649.41   1.625     76
    646.48   1.618     62
    644.04   1.612     77
    641.60   1.606     40
    544.43   1.363    114
    542.97   1.359     70
    540.77   1.354    114
    539.55   1.351    103
    536.99   1.344    208
    533.57   1.336     98
    532.84   1.334     95
    531.13   1.329     46
    529.66   1.326     79
    508.67   1.273    585
    506.10   1.267     35
    501.59   1.256   1000
    494.38   1.238    541

in CDCl3