Dimethyl suberate(1732-09-8) MS

Product NameDimethyl suberate

CAS 1732-09-8

Molecular FormulaC10H18O4

Molecular Weight202.25

InChIInChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3

InChIKey LNLCRJXCNQABMV-UHFFFAOYSA-N

SmilesC(OC)(=O)CCCCCCC(OC)=O

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Mass

MS-NW-7598          
dimethyl suberate
C10H18O4            (Mass of molecular ion:    202)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.0
      15.0      26.4
      18.0       3.0
      26.0       2.0
      27.0      17.5
      28.0       7.3
      29.0      14.2
      30.0       1.8
      31.0       9.8
      32.0       4.4
      38.0       1.2
      39.0      17.0
      40.0       4.6
      41.0      48.9
      42.0       9.1
      43.0      43.6
      44.0       5.1
      45.0       8.4
      50.0       1.2
      51.0       2.1
      52.0       1.3
      53.0       6.1
      54.0       6.5
      55.0      53.8
      55.5       1.2
      56.0       9.4
      56.5       1.0
      57.0       4.9
      58.0       1.1
      58.5       5.2
      59.0      39.0
      60.0       1.7
      65.0       2.1
      66.0       2.1
      67.0      10.9
      68.0      17.5
      69.0      86.8
      70.0       6.9
      71.0       2.2
      72.0       2.5
      73.0       7.6
      74.0     100.0
      75.0       5.2
      77.0       2.7
      78.0       2.1
      79.0       5.2
      80.0       1.2
      81.0       5.9
      82.0      10.6
      83.0      39.7
      84.0      10.0
      85.0       4.5
      87.0      34.2
      88.0       4.7
      91.0       4.0
      92.0       2.0
      93.0       3.4
      94.0       2.3
      95.0       1.9
      96.0       4.7
      97.0      74.8
      98.0       5.9
      99.0       2.5
     100.0       1.6
     101.0       8.9
     102.0       1.0
     109.0       2.3
     110.0      20.5
     111.0      27.5
     112.0       3.2
     113.0       4.3
     114.0      13.0
     115.0       3.7
     116.0       2.2
     120.0       1.5
     121.0       1.2
     125.0       1.0
     127.0       4.0
     128.0       4.6
     129.0      93.6
     130.0       7.7
     137.0       2.4
     138.0      81.3
     139.0      20.6
     140.0       2.0
     142.0      12.5
     143.0       3.6
     170.0       3.8
     171.0      57.4
     172.0       6.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₈ O₄	0.05 ml : 0.5 ml CDCl₃
dimethyl suberate

    Assign.     Shift(ppm)

      A             3.653
      B             2.284
      C             1.64
      D             1.39

     Hz     ppm     Int.

    327.25   3.654   1000
    213.38   2.383     51
    212.44   2.373     53
    205.81   2.299    138
    198.69   2.219    105
    153.44   1.714     41
    152.25   1.700     39
    152.13   1.699     39
    146.13   1.632     54
    140.56   1.570     47
    139.38   1.557     41
    137.56   1.536     43
    132.75   1.483     38
    132.63   1.481     38
    125.94   1.407     77
    123.38   1.378     67
    122.31   1.366     59
    120.50   1.346     66
    117.81   1.316     44
    115.88   1.294     38

in CDCl3