592-27-8

2-METHYLHEPTANE(592-27-8) MS

Product Name2-METHYLHEPTANE

CAS 592-27-8

Molecular FormulaC8H18

Molecular Weight114.23

InChIInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

InChIKey JVSWJIKNEAIKJW-UHFFFAOYSA-N

SmilesCC(C)CCCCC

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2-METHYLHEPTANE(592-27-8) MS
Mass

MS-NW-4071          
2-methylheptane
C8H18               (Mass of molecular ion:    114)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0      12.7
      28.0       1.0
      29.0      16.8
      39.0       8.7
      40.0       1.7
      41.0      30.5
      42.0      39.6
      43.0     100.0
      44.0       3.5
      53.0       1.4
      55.0      10.9
      56.0       8.0
      57.0      86.1
      58.0       4.1
      69.0       1.4
      70.0      19.5
      71.0      15.0
      85.0       1.8
      98.0       4.1
      99.0      14.9
     100.0       1.3
     114.0       4.1

90 MHz in CDCl3

2-METHYLHEPTANE(592-27-8) MS

¹H NMR	89.56 MHz
C₈ H₁₈	0.04 ml : 0.5 ml CDCl₃
2-methylheptane

    Assign.     Shift(ppm)

      A             1.524
      B             1.29
      C             1.26
      D             1.16
      E             0.889
      F             0.870
     
     J(A,F) = 6.6 HZ.
     J(B,E) = 7.0 HZ.

     Hz     ppm     Int.

    137.00   1.530     23
    136.88   1.529     23
    129.94   1.451     23
    123.88   1.384     29
    122.75   1.371     29
    111.81   1.249    354
    111.25   1.243    348
    101.06   1.129     40
     95.56   1.067     23
     84.63   0.945     74
     80.44   0.899   1000
     79.25   0.885    377
     74.38   0.831    657

in CDCl3