120-58-1

ISOSAFROLE(120-58-1) IR1

Product NameISOSAFROLE

CAS 120-58-1

Molecular FormulaC10H10O2

Molecular Weight162.19

InChIInChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChIKey VHVOLFRBFDOUSH-UHFFFAOYSA-N

SmilesO1C2=CC=C(C=CC)C=C2OC1

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ISOSAFROLE(120-58-1) IR1
Mass

MS-NW-0808          
isosafrole
C10H10O2            (Mass of molecular ion:    162)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       2.2
      28.0       1.3
      38.0       1.8
      39.0       7.0
      41.0       1.2
      50.0       6.0
      51.0      12.2
      52.0       4.0
      53.0       2.4
      61.0       1.1
      62.0       3.9
      63.0       8.4
      64.0       1.6
      65.0       3.7
      66.0       1.2
      74.0       2.9
      75.0       3.2
      76.0       4.3
      77.0      19.0
      78.0      14.5
      79.0       3.9
      80.0       1.3
      81.0       3.0
      89.0       3.0
      91.0       6.6
      92.0       1.5
     102.0       5.7
     103.0      29.1
     104.0      35.0
     105.0       7.3
     106.0       1.0
     115.0       1.6
     119.0       1.8
     131.0      32.6
     132.0      10.4
     133.0       2.7
     134.0       1.4
     135.0      14.9
     136.0       1.3
     147.0       1.0
     161.0      29.3
     162.0     100.0
     163.0      11.7
     164.0       1.0

400 MHz in CDCl3

ISOSAFROLE(120-58-1) IR1

¹H NMR	399.65 MHz
C₁₀ H₁₀ O₂	0.05 ml : 0.5 ml CDCl₃
isosafrole

    Assign.     Shift(ppm)

      A             6.85
      B             6.70
      C             6.70
      D             6.270
      E             6.021
      F             5.861
      G             1.811
     
     J(D,E)=15.8HZ
     J(D,G)=-1.7HZ

     Hz     ppm     Int.

   2737.55   6.850    240
   2677.73   6.701    323
   2676.88   6.699    507
   2676.03   6.696    520
   2668.82   6.678     33
   2516.60   6.298     49
   2515.14   6.294     98
   2513.43   6.290     91
   2511.84   6.286     36
   2501.10   6.259     43
   2499.51   6.255    113
   2497.80   6.250    114
   2496.22   6.247     46
   2423.22   6.064     49
   2416.63   6.047    150
   2409.91   6.031    153
   2407.47   6.024     39
   2403.32   6.014     49
   2400.88   6.008    116
   2394.29   5.991    118
   2387.70   5.975     38
   2342.65   5.862   1000
    727.91   1.822    423
    726.20   1.818    414
    721.31   1.805    408
    719.60   1.801    406

in CDCl3

CCl4 solution

liquid film

4880 A,200 M,liquid

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