4180-23-8

茴香烯(4180-23-8)红外图谱(IR2)

产品名称:茴香烯

CAS:4180-23-8

分子式:C10H12O

分子量: 148.2

InChI:InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-N

Smiles:C1(OC)=CC=C(/C=C/C)C=C1

Mass

MS-NW-0721          
trans-p-(1-propenyl)anisole
C10H12O             (Mass of molecular ion:    148)

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

      15.0       1.9
      27.0       4.7
      28.0       2.1
      38.0       1.3
      39.0       7.4
      41.0       2.7
      43.0       1.0
      50.0       4.0
      51.0       8.6
      52.0       2.7
      53.0       2.5
      55.0       4.0
      62.0       1.8
      63.0       5.7
      64.0       1.7
      65.0       5.6
      74.0       2.8
      75.0       1.5
      76.0       1.7
      77.0      17.4
      78.0       6.7
      79.0      11.0
      89.0       3.3
      90.0       1.2
      91.0      11.5
      92.0       1.5
      93.0       1.5
     102.0       2.4
     103.0       9.7
     104.0       3.7
     105.0      18.6
     106.0       2.0
     107.0       2.1
     115.0      10.7
     116.0       5.9
     117.0      22.9
     118.0       2.9
     119.0       2.2
     121.0      18.8
     122.0       1.8
     131.0       3.0
     132.0       3.0
     133.0      22.7
     134.0       2.4
     135.0       2.4
     136.0       1.5
     146.0       1.5
     147.0      42.2
     148.0     100.0
     149.0      11.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O	10.5 mol% in CDCl₃
trans-p-(1-propenyl)anisole

    Assign.     Shift(ppm)

      A             7.21
      B             6.80
      C             6.29
      D             6.07
      E             3.729
      F             1.824
     
     J(C,D)=15.8HZ

     Hz     ppm     Int.

    653.00   7.292    118
    650.94   7.269     47
    644.25   7.194    180
    616.81   6.888     38
    614.13   6.858    207
    611.88   6.833     58
    607.38   6.782     52
    605.25   6.759    128
    561.00   6.264     90
    557.44   6.225     35
    552.13   6.165     93
    546.25   6.100     85
    337.25   3.766   1000
    168.19   1.878    177
    167.31   1.869    240
    162.25   1.812    247
    161.38   1.802    163

in CDCl3