623-43-8

trans-Methyl crotonate (623-43-8) MS

Product Nametrans-Methyl crotonate

CAS 623-43-8

Molecular FormulaC5H8O2

Molecular Weight100.12

InChIInChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

InChIKey MCVVUJPXSBQTRZ-ONEGZZNKSA-N

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

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trans-Methyl crotonate (623-43-8) MS
Mass

MS-NW-0668          
methyl crotonate
C5H8O2              (Mass of molecular ion:    100)

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

      15.0      11.6
      26.0       1.4
      27.0       2.1
      28.0       1.4
      29.0       2.6
      31.0       1.1
      37.0       1.8
      38.0       4.2
      39.0      28.5
      40.0       4.8
      41.0      50.8
      42.0       2.5
      59.0       5.0
      68.0       3.3
      69.0     100.0
      70.0       4.7
      85.0      20.5
     100.0      15.3

parameter in CCl4

trans-Methyl crotonate (623-43-8) MS

¹H NMR	300 MHz
C₅ H₈ O₂	10 % in CCl₄
methyl crotonate

    Parameter     ppm  Hz

      D(A)         6.90
      D(B)         5.76
      D(C)         1.88
       J(A,B)         15.5
       J(A,C)          6.85
       J(B,C)         -1.67
     
      D(D)         3.67
     
     FRASER,R.R. & MCGREER,D.E. CAN.J.CHEM. 39, 505 (1961)

     Hz     ppm     Int.

   2088.21   6.961     20
   2081.39   6.938     60
   2074.56   6.915     61
   2072.77   6.909     24
   2067.70   6.892     23
   2065.90   6.886     66
   2059.08   6.864     66
   2052.21   6.841     22
   1738.10   5.794     26
   1736.39   5.788     70
   1734.78   5.783     70
   1733.12   5.777     26
   1722.56   5.742     24
   1720.90   5.736     64
   1719.29   5.731     64
   1717.64   5.725     24
   1101.01   3.670   1000
    568.27   1.894    265
    566.61   1.889    265
    561.40   1.871    264
    559.75   1.866    262

in CDCl3