3-ethyl-2,2-dimethylpentane(16747-32-3) MS

Product Name3-ethyl-2,2-dimethylpentane

CAS 16747-32-3

Molecular FormulaC9H20

Molecular Weight128.26

InChIInChI=1S/C9H20/c1-6-8(7-2)9(3,4)5/h8H,6-7H2,1-5H3

InChIKey CLZCPQKGOAXOJT-UHFFFAOYSA-N

SmilesCC(C)(C)C(CC)CC

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¹HNMR

¹³CNMR

IR1

Mass

MS-NW-4594          
2,2-dimethyl-3-ethylpentane
C9H20               (Mass of molecular ion:    128)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       4.9
      29.0      11.4
      39.0       4.7
      41.0      22.2
      42.0       2.9
      43.0      20.5
      53.0       1.3
      55.0       7.8
      56.0      57.1
      57.0     100.0
      58.0       4.7
      69.0       2.1
      70.0       8.3
      71.0      11.2
     113.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₂₀	0.04 ml : 0.5 ml CDCl₃
2,2-dimethyl-3-ethylpentane

    Assign.     Shift(ppm)

      A     *1      1.503
      B     *1      1.077
      C             0.920
      D             0.854
      E             0.733
     
     J(A,C)=7.5HZ. J(A,B)=-13.8HZ. J(A,E)=3.7HZ. J(B,E)=7.4HZ.
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.

     Hz     ppm     Int.

    103.38   1.155     26
     96.38   1.077     22
     87.88   0.982     66
     86.13   0.962    147
     84.25   0.941     37
     83.81   0.936     35
     81.06   0.906    152
     78.31   0.875     35
     76.50   0.855   1000
     74.75   0.835     85
     72.00   0.804     32

in CDCl3

liquid film

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