3318-61-4

1-苯基-2,4-戊烷二酮(3318-61-4)红外图谱(IR1)

产品名称:1-苯基-2,4-戊烷二酮

CAS:3318-61-4

分子式:C11H12O2

分子量: 176.21

InChI:InChI=1S/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey: NROOHYGFTHTDFF-UHFFFAOYSA-N

Smiles:C(C1=CC=CC=C1)C(=O)CC(=O)C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3832          
1-phenyl-2,4-pentanedione
C11H12O2            (Mass of molecular ion:    176)

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

      27.0       1.0
      39.0       4.3
      41.0       2.5
      43.0      34.9
      50.0       1.1
      51.0       2.7
      63.0       3.0
      65.0       8.9
      69.0       1.7
      77.0       2.2
      85.0     100.0
      86.0       5.0
      89.0       2.9
      90.0       2.2
      91.0      33.2
      92.0      15.1
      93.0       1.1
     105.0       1.3
     115.0       1.7
     118.0      21.5
     119.0       2.1
     176.0      10.0
     177.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
1-phenyl-2,4-pentanedione

    Assign.     Shift(ppm)

      A            15.41
      B             7.306
      C             7.26
      D             7.22
      E             5.423
      F             3.559
      G             1.978

     Hz     ppm     Int.

   2930.46   7.333     47
   2928.97   7.329     78
   2927.47   7.326     39
   2924.91   7.319     43
   2924.05   7.317     58
   2922.34   7.313    201
   2920.63   7.308    130
   2919.35   7.305     30
   2917.86   7.302     44
   2916.15   7.297     87
   2914.86   7.294    212
   2914.01   7.292    137
   2912.73   7.289     49
   2905.25   7.270     43
   2903.75   7.266     94
   2902.26   7.263     83
   2896.49   7.248    111
   2893.71   7.241     44
   2891.36   7.235    173
   2889.86   7.231    217
   2887.51   7.226     65
   2886.23   7.222     77
   2884.74   7.219     72
   2883.24   7.215    136
   2882.81   7.214    124
   2881.74   7.211     99
   2167.40   5.424    417
   1422.49   3.560    459
    793.41   1.986     33
    790.84   1.979   1000
    787.64   1.971     48

in CDCl3