598-25-4

3-甲基-1,2-丁二烯(598-25-4)核磁图(¹HNMR)

产品名称:3-甲基-1,2-丁二烯

CAS:598-25-4

分子式:C5H8

分子量: 68.12

InChI:InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3

InChIKey: PAKGDPSCXSUALC-UHFFFAOYSA-N

Smiles:C=C=C(C)C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3675          
3-methyl-1,2-butadiene
C5H8                (Mass of molecular ion:     68)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.0
      26.0       2.8
      27.0      24.2
      28.0       2.2
      29.0       1.9
      31.0       2.6
      37.0       3.9
      38.0       7.1
      39.0      42.2
      40.0      27.2
      41.0      50.2
      42.0      14.9
      49.0       3.0
      50.0      14.8
      51.0      18.9
      52.0       7.1
      53.0      74.8
      54.0       3.3
      61.0       3.4
      62.0       4.8
      63.0       5.5
      65.0      15.9
      66.0       7.5
      67.0      55.0
      68.0     100.0
      69.0       7.1

parameter neat

400 MHz in CDCl3

¹H NMR	300 MHz
C₅ H₈	neat
3-methyl-1,2-butadiene

    Parameter     ppm  Hz

      D(A)         4.44
      D(B)         1.63
       J(A,A')         9.0
       J(A,B)          3.10
       J(A',B)         3.10
     
     ALLRED,E.L. ET AL. J.AM.CHEM.SOC. 87, 673 (1965)
     J(A,A') IS OBTAINED BY DEUTELIUM ISOMER.

     Hz     ppm     Int.

   1341.34   4.471     12
   1338.21   4.461     64
   1335.12   4.450    157
   1332.02   4.440    210
   1328.93   4.430    160
   1325.83   4.419     66
   1322.74   4.409     12
    492.09   1.640    512
    489.03   1.630   1000
    485.90   1.620    505

¹H NMR	399.65 MHz
C₅ H₈	0.05 ml : 0.5 ml CDCl₃
3-methyl-1,2-butadiene

    Assign.     Shift(ppm)

      A             4.509
      B             1.677

     Hz     ppm     Int.

   1812.26   4.535     27
   1809.08   4.527    140
   1805.91   4.519    313
   1802.73   4.511    412
   1799.56   4.503    360
   1796.39   4.495    176
   1793.21   4.487     38
    673.95   1.687    691
    670.53   1.678   1000
    667.48   1.671    886

in CDCl3