503-30-0

三甲氧基酯(503-30-0)红外图谱(IR1)

产品名称:三甲氧基酯

CAS:503-30-0

分子式:C3H6O

分子量: 58.08

InChI:InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2

InChIKey: AHHWIHXENZJRFG-UHFFFAOYSA-N

Smiles:O1CCC1

Mass

MS-NW-4391          
oxetane
C3H6O               (Mass of molecular ion:     58)

   Source Temperature: 230 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.3
      15.0       1.1
      17.0       3.8
      18.0      16.2
      25.0       1.1
      26.0      12.5
      27.0      20.4
      28.0     100.0
      29.0      17.9
      30.0       4.6
      31.0       9.0
      38.0       1.0
      39.0       1.4
      43.0       1.0
      57.0       9.4
      58.0      45.5
      59.0       1.8

90 MHz in CDCl3

parameter neat

¹H NMR	89.56 MHz
C₃ H₆ O	0.02 ml : 0.5 ml CDCl₃
oxetane

    Assign.     Shift(ppm)

      A             4.752
      B             2.704

     Hz     ppm     Int.

    433.56   4.842    428
    431.56   4.819     30
    425.94   4.756   1000
    418.25   4.671    537
    257.38   2.874     62
    256.75   2.867     63
    249.56   2.787    332
    241.69   2.699    313
    234.38   2.618    161
    233.75   2.610    182
    226.50   2.530     48
    225.94   2.523     45

¹H NMR	300 MHz
C₃ H₆ O	neat
oxetane

    Parameter     ppm  Hz

      D(A)         4.62
      D(B)         2.62
       J(A,A')        -6.02
       J(A,A'')        0.20
       J(A,A''')       0.14
       J(A,B)          8.70
       J(A,B')         6.60
       J(A',A'')       0.14
       J(A',A''')      0.20
       J(A',B)         6.60
       J(A',B')        8.70
       J(A'',A''')
                      -6.02
       J(A'',B)        8.70
       J(A'',B')       6.60
       J(A''',B)       6.60
       J(A''',B')      8.70
       J(B,B')       -11.15
     
     LOZAC'H,R. & BRAILLON,B. J.CHIM.PHYS. 67, 340 (1970)
     LUSTIG,E. ET AL. SPECTROCHIM.ACTA 23A, 133 (1967)

     Hz     ppm     Int.

   1393.71   4.646    563
   1386.07   4.620   1000
   1378.41   4.595    592
    801.20   2.671     75
    793.54   2.645    268
    785.90   2.620    337
    778.20   2.594    229
    770.62   2.569     68

in CDCl3