2-methylhexanoic acid(4536-23-6) ¹³C NMR

Product Name2-methylhexanoic acid

CAS 4536-23-6

Molecular FormulaC7H14O2

Molecular Weight130.18

InChIInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey CVKMFSAVYPAZTQ-UHFFFAOYSA-N

SmilesC(O)(=O)C(C)CCCC

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3852          
2-methylhexanoic acid
C7H14O2             (Mass of molecular ion:    130)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0      10.1
      28.0       3.7
      29.0      12.3
      30.0       2.0
      39.0       7.3
      40.0       1.2
      41.0      20.6
      42.0       4.5
      43.0      32.0
      44.0       1.2
      45.0       6.8
      53.0       1.5
      55.0      10.1
      56.0       6.3
      57.0       9.0
      59.0       2.0
      60.0       6.7
      69.0       3.2
      70.0       2.0
      73.0      16.9
      74.0     100.0
      75.0       4.2
      83.0       1.1
      85.0       4.1
      87.0      29.6
      88.0       2.0
     101.0       4.2
     115.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
2-methylhexanoic acid

    Assign.     Shift(ppm)

      Q            11.83
      B             2.455
      C             1.685
      D             1.441
      E             1.34
      F             1.31
      G             1.180
      J             0.901

     Hz     ppm     Int.

    992.21   2.483     79
    985.07   2.465    149
    978.29   2.448    154
    971.33   2.431     89
    688.89   1.724     48
    687.97   1.722     42
    685.04   1.715     36
    681.56   1.706     68
    680.28   1.703     58
    677.35   1.695     53
    674.60   1.688     89
    672.77   1.684     66
    669.84   1.677     52
    667.09   1.670     86
    662.70   1.659     34
    661.05   1.655     31
    659.58   1.651     40
    658.12   1.647     33
    585.58   1.466     70
    583.75   1.461     46
    581.74   1.456     39
    578.81   1.449     92
    571.85   1.431     72
    564.70   1.413     60
    558.66   1.398     32
    544.55   1.363     38
    539.24   1.350    126
    537.23   1.345    145
    533.93   1.336    422
    529.90   1.326    360
    526.42   1.318    516
    522.94   1.309    264
    519.09   1.299    190
    514.33   1.287     47
    512.13   1.282     50
    475.32   1.190   1000
    468.36   1.172    963
    367.61   0.920    298
    360.65   0.903    654
    357.72   0.896    235
    356.26   0.892    179
    353.51   0.885    255

in CDCl3