624-24-8

戊酸甲酯(624-24-8)核磁图(¹³CNMR)

产品名称:戊酸甲酯

CAS:624-24-8

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3

InChIKey: HNBDRPTVWVGKBR-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCC

Mass

MS-NW-0789          
methyl valerate
C6H12O2             (Mass of molecular ion:    116)

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

      15.0      10.1
      26.0       2.2
      27.0      17.8
      28.0       8.0
      29.0      30.3
      31.0       4.3
      39.0       9.8
      40.0       1.3
      41.0      30.8
      42.0       5.9
      43.0      43.5
      44.0       3.2
      45.0       2.1
      53.0       1.3
      55.0      12.4
      56.0       5.3
      57.0      37.2
      58.0       1.7
      59.0      20.2
      73.0       1.4
      74.0     100.0
      75.0       3.6
      84.0       1.0
      85.0      37.4
      86.0       2.1
      87.0      32.6
      88.0       3.0
     101.0       2.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₂	0.04 ml : 0.5 ml CDCl₃
methyl valerate

    Assign.     Shift(ppm)

      A             3.664
      B             2.311
      C             1.61
      D             1.33
      E             0.921

     Hz     ppm     Int.

    328.19   3.665   1000
    215.19   2.403     54
    214.25   2.393     49
    207.50   2.317    125
    200.19   2.236    104
    162.63   1.816     38
    152.69   1.705     44
    150.06   1.676     33
    145.81   1.629     50
    144.56   1.615     53
    142.75   1.594     36
    137.88   1.540     70
    137.13   1.532     57
    135.06   1.509     36
    134.38   1.501     37
    131.75   1.472     55
    130.75   1.460     65
    125.06   1.397     47
    124.63   1.392     49
    122.88   1.373     48
    118.94   1.329     41
    116.50   1.301     56
    115.25   1.287     33
    109.88   1.227     47
     88.38   0.987    134
     81.94   0.915    234
     76.38   0.853     40
     76.00   0.849     44
     74.63   0.834     54
     72.81   0.813     33

in CDCl3