63721-05-1

贲亭酸甲酯(63721-05-1)核磁图(¹³CNMR)

产品名称:贲亭酸甲酯

CAS:63721-05-1

分子式:C8H14O2

分子量: 142.2

InChI:InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3

InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N

Smiles:C(OC)(=O)CC(C)(C)C=C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-4050          
methyl 3,3-dimethyl-4-pentenoate
C8H14O2             (Mass of molecular ion:    142)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0      10.1
      27.0       9.6
      28.0       2.5
      29.0       6.9
      31.0       2.2
      39.0      14.2
      40.0       3.7
      41.0      72.9
      42.0       6.0
      43.0      20.1
      44.0       1.1
      45.0       2.0
      51.0       2.1
      52.0       1.0
      53.0       9.2
      54.0       2.3
      55.0      39.7
      56.0       4.2
      57.0       1.0
      59.0      21.3
      65.0       2.6
      66.0       1.0
      67.0      31.3
      68.0      12.6
      69.0     100.0
      70.0       7.3
      71.0       1.6
      73.0       7.1
      74.0      29.7
      75.0       1.5
      79.0       1.9
      80.0       1.0
      81.0       3.6
      82.0      75.5
      83.0      39.6
      84.0       2.5
      85.0      32.5
      86.0       2.2
      87.0       3.5
      95.0      13.8
      96.0       1.0
      99.0       1.8
     101.0       2.2
     109.0       1.9
     110.0      33.1
     111.0      28.1
     112.0       2.2
     114.0       1.0
     127.0      10.5
     142.0       5.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
methyl 3,3-dimethyl-4-pentenoate

    Assign.     Shift(ppm)

      A             5.894
      B             4.973
      C             4.940
      D             3.635
      E             2.306
      F             1.133
     
     J(A,B)=17.4HZ
     J(A,C)=10.6HZ

     Hz     ppm     Int.

   2370.12   5.931    122
   2359.50   5.904    128
   2352.66   5.887    134
   2342.04   5.861    139
   1997.07   4.998    130
   1995.85   4.994    146
   1980.47   4.956    185
   1979.49   4.954    234
   1978.52   4.951    155
   1969.73   4.929    159
   1968.63   4.926    142
   1453.00   3.636    812
    921.88   2.307    549
    452.76   1.133   1000

in CDCl3