60415-61-4

丁酸2-戊酯(60415-61-4)核磁图(¹HNMR)

产品名称:丁酸2-戊酯

CAS:60415-61-4

分子式:C9H18O2

分子量: 158.24

InChI:InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3

InChIKey: DJOCFLQKCMWABC-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3564          
1-methylbutyl butyrate
C9H18O2             (Mass of molecular ion:    158)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       7.2
      28.0       1.0
      29.0       4.7
      39.0       4.0
      41.0      10.9
      42.0       8.5
      43.0      53.0
      44.0       2.0
      45.0       4.2
      55.0      12.7
      60.0       4.9
      69.0       1.7
      70.0      25.8
      71.0     100.0
      72.0       5.3
      73.0       2.9
      87.0       4.0
      88.0       8.7
      89.0      16.0
     114.0       2.0
     115.0      12.6
     143.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₈ O₂	0.05 ml : 0.5 ml CDCl₃
1-methylbutyl butyrate

    Assign.     Shift(ppm)

      A             4.928
      B             2.252
      C             1.651
      D     *1      1.576
      E     *1      1.45
      F     *2      1.36
      G     *2      1.32
      J             1.200
      K             0.948
      L             0.913
     
     ASSIGNED BY C-H AND H-H COSY.

     Hz     ppm     Int.

   1979.00   4.952     68
   1977.91   4.950     34
   1973.75   4.939     72
   1972.66   4.936     97
   1971.56   4.934     84
   1967.53   4.924     73
   1966.31   4.921     99
   1965.33   4.918     88
   1961.18   4.908     31
   1959.96   4.905     73
    907.96   2.272    346
    900.63   2.254    618
    898.56   2.249     76
    893.07   2.235    422
    678.47   1.698     57
    671.02   1.680    225
    663.57   1.661    371
    656.13   1.642    364
    648.80   1.624    223
    644.29   1.613     43
    641.48   1.606     73
    640.14   1.602     38
    636.47   1.593     85
    634.64   1.588     53
    632.45   1.583     32
    631.10   1.580     73
    628.91   1.574     64
    626.59   1.568     86
    623.78   1.561     69
    621.58   1.556     69
    619.02   1.549     71
    614.14   1.537     48
    596.19   1.492     49
    590.82   1.479     60
    589.84   1.476     69
    586.79   1.469     74
    584.47   1.463     69
    582.76   1.459     40
    581.54   1.456     87
    580.57   1.453     97
    577.39   1.445     32
    576.42   1.443     42
    575.32   1.440     97
    573.61   1.436     53
    568.48   1.423     57
    567.38   1.420     67
    562.87   1.409     63
    562.13   1.407     45
    558.59   1.398     39
    557.98   1.397     39
    556.40   1.393     35
    552.86   1.384     33
    550.78   1.379     80
    549.32   1.375     45
    545.53   1.366     70
    543.58   1.361     85
    541.75   1.356     82
    541.14   1.355     73
    538.21   1.347     67
    536.13   1.342     81
    534.30   1.337    119
    531.74   1.331     63
    528.56   1.323     82
    528.08   1.322     79
    527.22   1.320     63
    525.39   1.315     61
    524.66   1.313     61
    521.24   1.305     49
    518.43   1.298     58
    511.23   1.280     35
    482.91   1.209   1000
    476.68   1.193    961
    386.35   0.967    578
    378.91   0.949    962
    372.07   0.931    590
    371.46   0.930    624
    364.87   0.913    846
    362.18   0.907     85
    357.67   0.895    367
    355.22   0.889     58

in CDCl3