HEXYL ISOVALERATE STANDARD FOR GC(10032-13-0) ¹³C NMR

Product NameHEXYL ISOVALERATE STANDARD FOR GC

CAS 10032-13-0

Molecular FormulaC11H22O2

Molecular Weight186.29

InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3

InChIKey RSDDTPVXLMVLQE-UHFFFAOYSA-N

SmilesC(OCCCCCC)(=O)CC(C)C

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Mass

MS2016-05339CW      
hexyl isovalerate
C11H22O2            (Mass of molecular ion:    186)

   Source Temperature: 240 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      17.0       8.6
      18.0      35.7
      27.0       6.8
      28.0       6.9
      29.0      10.8
      32.0       1.5
      39.0       7.4
      41.0      30.2
      42.0      12.6
      43.0      43.1
      44.0       4.8
      55.0      20.1
      56.0      47.9
      57.0      54.3
      58.0       2.3
      59.0       3.6
      60.0      10.9
      61.0      19.2
      69.0      23.6
      83.0       3.7
      84.0      56.6
      85.0     100.0
      86.0       5.9
      87.0      19.8
     102.0       7.0
     103.0      99.2
     104.0       5.7
     115.0       3.2
     129.0       3.4

90 MHz in CDCl3

in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₂₂ O₂	0.04 ml : 0.5 ml CDCl₃
hexyl isovalerate

    Assign.     Shift(ppm)

      A             4.058
      B             2.18
      C             2.00
      D             1.62
      E          1.42 to 1.24
      F             0.96
      G             0.92
     
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.

     Hz     ppm     Int.

    370.38   4.136    154
    363.94   4.064    389
    357.50   3.992    217
    200.44   2.239     38
    196.63   2.196    156
    194.94   2.177    346
    192.88   2.154    392
    188.38   2.104     75
    186.69   2.085     74
    181.56   2.028     51
    151.50   1.692     73
    145.06   1.620    115
    139.13   1.554     98
    138.31   1.545     98
    134.06   1.497     77
    133.94   1.496     77
    132.75   1.483     79
    131.69   1.471     77
    118.44   1.323    425
    116.88   1.306    434
    115.56   1.291    405
    107.75   1.204     89
    104.19   1.164     52
    100.56   1.123     55
     96.38   1.077     61
     93.69   1.047     59
     93.56   1.045     59
     88.88   0.993   1000
     87.38   0.976    538
     85.56   0.956    506
     82.38   0.920    930
     79.94   0.893    459
     74.00   0.827    108