SEBACIC ACID MONOMETHYL ESTER(818-88-2) MS

Product NameSEBACIC ACID MONOMETHYL ESTER

CAS 818-88-2

Molecular FormulaC11H20O4

Molecular Weight216.27

InChIInChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)

InChIKey OSYQOBUUFRGFNG-UHFFFAOYSA-N

SmilesC(OC)(=O)CCCCCCCCC(O)=O

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Mass

MS-IW-0817          
methyl hydrogen sebacate
C11H20O4            (Mass of molecular ion:    216)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       4.5
      18.0       3.4
      27.0       3.4
      28.0       1.0
      29.0       5.9
      31.0       1.2
      39.0       3.8
      41.0      18.3
      42.0       4.5
      43.0      26.7
      44.0       1.5
      45.0       3.1
      53.0       1.9
      54.0       2.2
      55.0      51.7
      56.0       5.4
      57.0       5.2
      59.0      19.5
      60.0       1.1
      67.0       9.4
      68.0       4.3
      69.0      25.1
      70.0       5.0
      71.0       2.4
      73.0       6.7
      74.0      68.8
      75.0       4.7
      79.0       6.1
      80.0       4.6
      81.0      11.1
      82.0       5.2
      83.0      33.5
      84.0      50.3
      85.0       4.5
      87.0      24.8
      88.0       3.2
      91.0       1.3
      93.0       3.8
      94.0       4.2
      95.0       7.6
      96.0      10.7
      97.0      49.3
      98.0      74.3
      99.0       5.7
     100.0       1.0
     101.0       9.6
     102.0       1.0
     104.0       1.0
     106.0       1.5
     107.0       8.1
     109.0       3.2
     110.0       8.2
     111.0       9.9
     112.0       7.9
     113.0       2.2
     114.0       3.3
     115.0       8.7
     116.0       1.1
     119.0       1.8
     120.0       4.3
     121.0      14.7
     122.0       2.7
     123.0       2.9
     124.0      14.0
     125.0     100.0
     126.0       9.1
     127.0       2.2
     129.0       1.5
     130.0       1.5
     131.0       1.0
     137.0       3.2
     138.0      47.3
     139.0      22.0
     140.0       2.3
     142.0       3.5
     143.0       1.2
     144.0       6.4
     148.0       8.6
     149.0       5.9
     151.0       1.3
     154.0       1.3
     156.0       3.2
     157.0      48.9
     158.0       5.0
     165.0       1.5
     166.0      47.5
     167.0       8.1
     170.0       8.4
     171.0       2.8
     180.0       1.5
     185.0       1.8
     198.0       5.4
     199.0      58.3
     200.0       7.4
     231.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₂₀ O₄	0.038 g : 0.5 ml CDCl₃
methyl hydrogen sebacate

    Assign.     Shift(ppm)

      A             3.671
      B     *1      2.347
      C     *1      2.307
      D             1.620
      E             1.31

     Hz     ppm     Int.

   1467.35   3.672   1000
    945.69   2.367     90
    938.18   2.348    165
    929.75   2.327    154
    922.06   2.308    197
    914.55   2.289    133
    657.93   1.647     52
    650.97   1.629     91
    646.03   1.617     87
    644.01   1.612     85
    639.07   1.600     54
    523.12   1.309    363

in CDCl3