CITRACONIC ACID DIMETHYL ESTER(617-54-9) ¹³C NMR

Product NameCITRACONIC ACID DIMETHYL ESTER

CAS 617-54-9

Molecular FormulaC7H10O4

Molecular Weight158.15

InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-

InChIKey WQEXBUQDXKPVHR-PLNGDYQASA-N

SmilesC(OC)(=O)/C(/C)=C\C(OC)=O

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Mass

MS-NW-2212          
dimethyl citraconate
C7H10O4             (Mass of molecular ion:    158)

   Source Temperature: 270 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0      23.6
      27.0       4.6
      28.0       1.6
      29.0      14.5
      31.0       2.9
      32.0       1.0
      37.0       1.2
      38.0       3.3
      39.0      20.4
      40.0       9.5
      41.0       3.8
      43.0       2.2
      53.0       3.4
      55.0       4.4
      59.0      36.3
      67.0       4.5
      68.0      10.7
      69.0       7.4
      71.0       1.5
      85.0       1.7
      96.0       1.0
      98.0       3.6
      99.0      22.0
     100.0       2.0
     126.0       9.5
     127.0     100.0
     128.0       8.5
     143.0       1.5
     158.0       2.6

parameter in CCl4

90 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₁₀ O₄	10 % in CCl₄
dimethyl citraconate

    Parameter     ppm  Hz

      D(A)         5.77
      D(B)         2.03
       J(A,B)         -1.64
     
      D(C)         3.72
     
      D(D)         3.68
     
     FRASER,R.R. & MCGREER,D.E. CAN.J.CHEM. 39, 505 (1961)
     D(C) AND D(D) MAY BE REVERSED.

     Hz     ppm     Int.

   1733.48   5.778     50
   1731.82   5.773    134
   1730.21   5.767    134
   1728.59   5.762     50
   1115.99   3.720   1000
   1104.04   3.680   1000
    609.81   2.033    526
    608.23   2.027    525

¹H NMR	89.56 MHz
C₇ H₁₀ O₄	0.04 ml : 0.5 ml CDCl₃
dimethyl citraconate

    Assign.     Shift(ppm)

      A             5.867
      B     *1      3.827
      C     *1      3.724
      D             2.064
     
     J(A,D)=-1.6HZ

     Hz     ppm     Int.

    528.00   5.896     23
    526.38   5.878     78
    524.69   5.859     80
    523.06   5.841     25
    342.75   3.828   1000
    333.56   3.725    720
    185.63   2.073    341
    184.00   2.055    340

in CDCl3