78-94-4

丁烯酮(78-94-4)核磁圖(¹HNMR)

產(chǎn)品名稱:丁烯酮

CAS:78-94-4

分子式:C4H6O

分子量: 70.09

InChI:InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

InChIKey: FUSUHKVFWTUUBE-UHFFFAOYSA-N

Smiles:CC(=O)C=C

Mass

MS-IW-3441          
3-buten-2-one
C4H6O               (Mass of molecular ion:     70)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      14.0       2.6
      15.0      10.2
      25.0       1.6
      26.0       8.5
      27.0      49.8
      28.0       2.5
      29.0       1.5
      37.0       3.0
      38.0       3.3
      39.0       6.6
      40.0       1.3
      41.0       5.7
      42.0      12.4
      43.0      83.2
      44.0       2.6
      49.0       1.8
      50.0       3.6
      51.0       1.9
      53.0       2.6
      55.0     100.0
      56.0       4.6
      69.0       1.2
      70.0      57.8
      71.0       2.8
      97.0       4.5
     140.0       1.5

90 MHz in CDCl3

parameter neat

¹H NMR	89.56 MHz
C₄ H₆ O	0.04 ml : 0.5 ml CDCl₃
3-buten-2-one

    Assign.     Shift(ppm)

      A             6.298
      B             6.211
      C             5.908
      D             2.286
     
     J(A,B)=17.4HZ. J(A,C)=8.6HZ. J(B,C)=3.3HZ.

     Hz     ppm     Int.

    567.56   6.338     82
    560.81   6.262    124
    559.00   6.242    166
    557.44   6.225    195
    543.38   6.068     37
    534.13   5.964    131
    530.81   5.927     77
    525.56   5.869     77
    522.25   5.832     71
    204.75   2.287   1000

¹H NMR	300 MHz
C₄ H₆ O	neat
3-buten-2-one

    Parameter     ppm  Hz

      D(A)         5.90
      D(B)         6.27
      D(C)         6.30
       J(A,B)          1.27
       J(A,C)         10.70
       J(B,C)         18.70
     
      D(D)         2.25
     
     KOSSANYI,J. BULL.SOC.CHIM.FR. 1965, 704

     Hz     ppm     Int.

   1909.59   6.365     14
   1890.90   6.303    142
   1886.32   6.288    149
   1882.88   6.276    226
   1882.38   6.275    225
   1867.71   6.226     18
   1775.74   5.919     93
   1771.77   5.906     84
   1767.80   5.893     78
   1763.78   5.879     76
    675.01   2.250   1000

in CDCl3