己酸異丁酯(105-79-3)核磁圖(¹³CNMR)

產(chǎn)品名稱:己酸異丁酯

CAS:105-79-3

分子式:C10H20O2

分子量: 172.26

InChI:InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChIKey: UXUPPWPIGVTVQI-UHFFFAOYSA-N

Smiles:C(OCC(C)C)(=O)CCCCC

Mass

MS-NW-0906          
isobutyl hexanoate
C10H20O2            (Mass of molecular ion:    172)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0      14.3
      28.0       4.9
      29.0      26.4
      31.0       1.8
      39.0       9.9
      40.0       1.9
      41.0      36.5
      42.0       7.4
      43.0      54.1
      44.0       1.9
      45.0       1.4
      53.0       1.2
      55.0       9.5
      56.0      77.0
      57.0      48.1
      58.0       2.1
      60.0      19.5
      61.0       3.9
      69.0       2.8
      70.0       2.5
      71.0      29.3
      72.0       1.7
      73.0      11.1
      74.0       1.5
      86.0       1.2
      87.0       6.2
      89.0       1.4
      99.0     100.0
     100.0       6.8
     101.0       1.0
     116.0       5.8
     117.0      23.7
     118.0       1.7
     129.0       1.6
     142.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₂₀ O₂	0.040 ml : 0.5 ml CDCl₃
isobutyl hexanoate

    Assign.     Shift(ppm)

      A             3.853
      B             2.30
      C             1.86
      D             1.63
      E          1.42 to 1.19
      F             0.932
      G             0.89

     Hz     ppm     Int.

    348.56   3.892    359
    342.00   3.819    391
    214.56   2.396     47
    213.56   2.385     48
    207.00   2.312    134
    199.75   2.231    102
    199.31   2.226    108
    179.31   2.003     40
    172.50   1.927     48
    165.94   1.853     46
    159.31   1.779     34
    153.94   1.719     73
    152.88   1.708     48
    148.75   1.661     30
    147.63   1.649     42
    146.38   1.635     46
    145.19   1.622     42
    144.88   1.618     41
    140.88   1.574     33
    139.75   1.561     40
    138.81   1.550     32
    138.25   1.544     32
    137.88   1.540     31
    123.19   1.376    129
    120.44   1.345     99
    119.13   1.331     94
    116.13   1.297    117
    114.00   1.273     64
    113.31   1.266     64
    113.06   1.263     64
    110.44   1.234     36
    109.31   1.221     50
     89.19   0.996     30
     86.63   0.968   1000
     80.13   0.895    890
     74.38   0.831     63
     72.94   0.815     45

in CDCl3