N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3) ¹³C NMR

Product NameN-CAPRYLIC ACID ISOBUTYL ESTER

CAS 5461-06-3

Molecular FormulaC12H24O2

Molecular Weight200.32

InChIInChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChIKey CFQRBRGFNFRMBD-UHFFFAOYSA-N

SmilesC(OCC(C)C)(=O)CCCCCCC

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N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3) <sup>13</sup>C NMR
Mass

MS2015-05129CW      
isobutyl octanoate
C12H24O2            (Mass of molecular ion:    200)

   Source Temperature: 250 °C
   Sample Temperature: 250 °C
   Reservoir, 70 eV

      27.0       3.7
      29.0       7.6
      39.0       5.2
      40.0       1.1
      41.0      19.6
      42.0       3.8
      43.0      10.6
      53.0       1.2
      55.0       9.1
      56.0      50.2
      57.0      53.0
      58.0       2.3
      60.0      10.6
      61.0       2.6
      67.0       2.1
      69.0       2.6
      71.0       1.0
      73.0       7.8
      74.0       1.0
      82.0       1.2
      83.0       3.5
      84.0       3.1
      85.0       2.0
      86.0       1.0
      87.0       4.8
      89.0       2.4
      97.0       2.0
      98.0       2.1
     101.0       7.9
     103.0       1.2
     109.0       3.6
     115.0       3.1
     116.0       4.7
     125.0       1.3
     127.0     100.0
     128.0       7.7
     129.0       1.3
     144.0       8.4
     145.0      40.0
     146.0       3.9
     170.0       1.6

90 MHz in CDCl3

in CDCl3

N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₁₂ H₂₄ O₂	0.04 ml : 0.5 ml CDCl₃
isobutyl octanoate

    Assign.     Shift(ppm)

      A             3.852
      B             2.30
      C             1.86
      D             1.62
      E             1.29
      F             0.934
      G             0.89

     Hz     ppm     Int.

    348.50   3.892    392
    341.94   3.818    428
    214.50   2.396     44
    213.56   2.385     44
    206.88   2.310    125
    199.25   2.225    110
    179.25   2.002     41
    172.38   1.925     52
    165.81   1.852     49
    159.13   1.777     40
    152.81   1.707     40
    148.75   1.661     31
    148.13   1.654     32
    147.81   1.651     32
    146.25   1.633     40
    145.38   1.624     40
    144.75   1.617     39
    144.56   1.615     39
    142.69   1.594     32
    140.19   1.566     31
    138.50   1.547     30
    126.38   1.412     32
    122.31   1.366     62
    115.88   1.294    329
    115.25   1.287    328
     86.63   0.968   1000
     84.50   0.944    108
     80.06   0.894    797
     79.00   0.883    327
     72.63   0.811     48