A-METHYLBENZYL ETHER(93-96-9) ¹H NMR

Product NameA-METHYLBENZYL ETHER

CAS 93-96-9

Molecular FormulaC16H18O

Molecular Weight226.31

InChIInChI=1S/C16H18O/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3

InChIKey WXAVSTZWKNIWCN-UHFFFAOYSA-N

SmilesO(C(C1=CC=CC=C1)C)C(C1=CC=CC=C1)C

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-1463          
bis(alpha-methylbenzyl) ether
C16H18O             (Mass of molecular ion:    226)

   Source Temperature: 260 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       1.0
      39.0       1.2
      43.0       4.0
      51.0       3.5
      65.0       1.1
      77.0      11.5
      78.0       3.4
      79.0       8.6
      91.0      12.4
      92.0       1.9
     103.0       6.2
     104.0       4.4
     105.0     100.0
     106.0      27.4
     107.0       5.5
     121.0      14.4
     122.0       1.4
     211.0       5.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₆ H₁₈ O	0.04 ml : 0.5 ml CDCl₃
bis(alpha-methylbenzyl) ether

    Assign.     Shift(ppm)

      A     *1   7.34 to 7.26
      B     *1   7.30 to 7.20
      C     *2      4.52
      D     *2      4.24
      E     *3      1.45
      F     *3      1.38
     
     OPTICAL ISOMER

     Hz     ppm     Int.

    657.44   7.341    205
    653.81   7.301   1000
    650.00   7.258    846
    647.69   7.232    219
    645.19   7.204    130
    642.75   7.177     40
    408.44   4.561     80
    402.00   4.489     83
    383.50   4.283     98
    376.94   4.209    108
    133.63   1.493    460
    127.25   1.421    557
    126.44   1.412    619
    123.06   1.375     40
    121.94   1.362     41
    119.94   1.340    526

in CDCl3

liquid film

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