1185-39-3

2,2-二甲基戊酸(1185-39-3)核磁图(¹³CNMR)

产品名称:2,2-二甲基戊酸

CAS:1185-39-3

分子式:C7H14O2

分子量: 130.18

InChI:InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)

InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-6963          
2,2-dimethylvaleric acid
C7H14O2             (Mass of molecular ion:    130)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       2.9
      27.0      12.7
      28.0       7.2
      29.0      10.5
      31.0       1.2
      39.0      12.3
      40.0       2.3
      41.0      41.0
      42.0       6.3
      43.0      93.3
      44.0       4.2
      45.0       7.7
      51.0       1.0
      53.0       2.9
      55.0      10.7
      56.0       8.1
      57.0      21.9
      58.0       1.0
      59.0       5.0
      60.0       1.5
      67.0       1.6
      69.0      20.4
      70.0       5.0
      71.0       1.9
      73.0      23.6
      74.0       1.3
      83.0       1.7
      84.0       8.2
      85.0     100.0
      86.0       7.1
      87.0       4.6
      88.0      55.8
      89.0       2.6
     101.0       5.9
     115.0       1.0

400 MHz in CDCl3

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

    Assign.     Shift(ppm)

      A            11.7
      B             1.521
      C             1.306
      D             1.400
      E             0.908

     Hz     ppm     Int.

    617.45   1.545    105
    612.33   1.533     86
    609.94   1.527     95
    608.48   1.523     93
    604.27   1.512     94
    600.42   1.503    165
    533.56   1.336     76
    529.35   1.325     48
    526.05   1.317     86
    524.04   1.312     52
    521.84   1.306     65
    518.18   1.297     65
    517.08   1.294     73
    514.51   1.288     46
    509.57   1.276     57
    475.50   1.190   1000
    370.18   0.927    247
    363.04   0.909    434
    355.71   0.891    213

in CDCl3