106-73-0

庚酸甲酯(106-73-0)質(zhì)譜(MS)

產(chǎn)品名稱:庚酸甲酯

CAS:106-73-0

分子式:C8H16O2

分子量: 144.21

InChI:InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChIKey: XNCNNDVCAUWAIT-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCCC

Mass

MS-NW-4846          
methyl heptanoate
C8H16O2             (Mass of molecular ion:    144)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       7.6
      18.0       1.0
      27.0       8.9
      28.0       2.7
      29.0      10.2
      31.0       1.6
      39.0       5.4
      40.0       1.0
      41.0      16.0
      42.0       4.0
      43.0      26.1
      44.0       1.4
      45.0       1.6
      53.0       1.0
      55.0       9.3
      56.0       3.3
      57.0       3.8
      59.0      10.2
      68.0       1.1
      69.0       3.9
      73.0       2.6
      74.0     100.0
      75.0       6.0
      83.0       1.7
      84.0       4.2
      85.0       3.6
      87.0      33.7
      88.0       4.2
     101.0      11.3
     113.0      12.2
     115.0       2.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
methyl heptanoate

    Assign.     Shift(ppm)

      A             0.89
      B          1.14 to 1.46
      C             1.62
      D             2.30
      E             3.662

     Hz     ppm     Int.

    328.06   3.664   1000
    214.50   2.396     48
    214.19   2.392     47
    213.38   2.383     47
    206.81   2.310    122
    199.69   2.230     97
    199.38   2.227     92
    156.38   1.747     46
    146.75   1.639     36
    145.69   1.627     41
    145.13   1.621     45
    144.75   1.617     44
    143.81   1.606     40
    143.38   1.601     38
    143.00   1.597     37
    138.69   1.549     37
    138.38   1.546     37
    127.44   1.423     35
    127.06   1.419     38
    126.75   1.416     39
    125.44   1.401     48
    123.69   1.382     64
    123.38   1.378     62
    118.13   1.320    163
    116.00   1.296    220
    115.31   1.288    223
    108.19   1.209     39
     86.63   0.968     43
     85.63   0.957     58
     84.63   0.945     68
     81.69   0.913     58
     79.25   0.885    197
     76.50   0.855     47
     73.25   0.818     42
     72.88   0.814     42
     72.13   0.806     37

in CDCl3