DODECANEDIOIC ACID MONOETHYL ESTER(66003-63-2) ¹H NMR

Product NameDODECANEDIOIC ACID MONOETHYL ESTER

CAS 66003-63-2

Molecular FormulaC14H26O4

Molecular Weight258.35

InChIInChI=1S/C14H26O4/c1-2-18-14(17)12-10-8-6-4-3-5-7-9-11-13(15)16/h2-12H2,1H3,(H,15,16)

InChIKey VJOPNKODAZUCRH-UHFFFAOYSA-N

SmilesC(OCC)(=O)CCCCCCCCCCC(O)=O

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Mass

MS-NW-7946          
ethyl hydrogen dodecanedioate
C14H26O4            (Mass of molecular ion:    258)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       1.7
      27.0      14.7
      28.0       5.6
      29.0      41.3
      30.0       1.1
      31.0       2.6
      39.0       7.8
      40.0       1.7
      41.0      45.5
      42.0       9.5
      43.0      20.8
      45.0      16.3
      53.0       3.4
      54.0       4.5
      55.0      51.1
      56.0       6.9
      57.0       8.9
      58.0       1.6
      59.0       4.5
      60.0      34.6
      61.0      25.8
      67.0      10.8
      68.0       6.0
      69.0      36.6
      70.0      26.5
      71.0       6.4
      73.0      24.4
      74.0       3.5
      79.0       3.3
      80.0       2.9
      81.0       9.7
      82.0       4.0
      83.0      21.4
      84.0      42.1
      85.0       5.1
      87.0       4.7
      88.0     100.0
      89.0      27.7
      90.0       1.6
      91.0       1.2
      93.0       4.0
      94.0       2.5
      95.0       5.4
      96.0       5.6
      97.0      17.3
      98.0      93.4
      99.0       7.5
     100.0       1.1
     101.0      23.1
     102.0       2.7
     107.0       2.8
     108.0       2.3
     109.0       4.0
     110.0       3.7
     111.0      12.0
     112.0      31.0
     113.0       3.1
     114.0       1.1
     115.0       6.0
     121.0       1.8
     122.0       1.4
     123.0       3.2
     124.0       3.0
     125.0       5.1
     126.0       5.0
     127.0       1.2
     128.0       1.2
     129.0       3.7
     133.0       1.2
     134.0       2.5
     135.0      10.8
     136.0       1.4
     137.0       1.7
     138.0       3.9
     139.0       1.4
     143.0       5.1
     144.0       1.5
     147.0       1.1
     148.0       2.2
     149.0       4.7
     150.0       1.6
     151.0       2.0
     152.0       4.5
     153.0       9.8
     154.0       1.2
     156.0       1.4
     157.0       6.7
     158.0       1.3
     165.0       1.2
     166.0       7.7
     167.0       4.2
     168.0       1.1
     171.0       1.5
     176.0       1.3
     184.0       1.5
     186.0       1.5
     194.0      12.0
     195.0       2.4
     196.0       1.1
     199.0      11.6
     200.0       1.6
     212.0       1.2
     213.0      31.0
     214.0       5.4
     240.0       1.1
     241.0       3.8
     259.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₂₆ O₄	0.026 g : 0.5 ml CDCl₃
ethyl hydrogen dodecanedioate

    Assign.     Shift(ppm)

      A             4.127
      B     *1      2.347
      C     *1      2.287
      D     *2      1.63
      E     *2      1.61
      F          1.38 to 1.26
      G             1.258
     
     COOH-PEAK WAS NOT OBSERVED.

     Hz     ppm     Int.

   1660.40   4.155    121
   1653.20   4.137    375
   1646.12   4.119    369
   1638.92   4.101    124
    945.68   2.367    120
    938.23   2.348    207
    930.54   2.329    134
    922.00   2.308    164
    914.55   2.289    249
    906.86   2.270    186
    658.20   1.647     70
    651.25   1.630    121
    644.65   1.614    120
    637.33   1.595     67
    538.21   1.347     53
    528.56   1.323    116
    527.95   1.322    117
    512.08   1.282    442
    508.91   1.274    766
    503.66   1.261     96
    501.71   1.256   1000
    496.83   1.244     38
    494.63   1.238    489

in CDCl3