Isoamyl butyrate(106-27-4) IR2

Product NameIsoamyl butyrate

CAS 106-27-4

Molecular FormulaC9H18O2

Molecular Weight158.24

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

InChIKey PQLMXFQTAMDXIZ-UHFFFAOYSA-N

SmilesC(OCCC(C)C)(=O)CCC

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Mass

MS-NW-8461          
isopentyl butyrate
C9H18O2             (Mass of molecular ion:    158)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      27.0      12.1
      28.0       3.0
      29.0       8.4
      39.0       6.1
      40.0       1.1
      41.0      21.0
      42.0      15.5
      43.0      81.8
      44.0       3.1
      45.0       2.2
      53.0       1.0
      55.0      32.8
      56.0       2.2
      57.0       2.4
      60.0       3.3
      69.0       4.7
      70.0      71.1
      71.0     100.0
      72.0       4.6
      73.0       2.4
      85.0       1.6
      87.0       1.0
      88.0       2.4
      89.0      12.8
     101.0       3.1
     115.0       3.7

400 MHz in CDCl3

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

    Assign.     Shift(ppm)

      A             4.105
      B             2.275
      C             1.67
      D             1.655
      E             1.522
      F             0.949
      G             0.926

     Hz     ppm     Int.

   1647.46   4.123    194
   1640.63   4.106    367
   1633.79   4.089    198
    916.63   2.294    268
    909.30   2.276    372
    901.86   2.257    217
    690.67   1.729     32
    683.84   1.712     65
    679.81   1.702     47
    677.12   1.695     80
    672.49   1.683    141
    670.41   1.678     79
    668.46   1.673     86
    666.99   1.669     30
    665.04   1.665    230
    661.01   1.654     80
    657.59   1.646    218
    653.56   1.636     46
    650.15   1.627    120
    642.82   1.609     30
    618.29   1.548    117
    611.45   1.530    305
    604.49   1.513    272
    597.66   1.496     92
    386.84   0.968    353
    379.39   0.950    613
    373.41   0.935   1000
    372.19   0.932    560
    366.58   0.918    919

in CDCl3