4341-24-6

5-甲基環(huán)己烷-1,3-二酮(4341-24-6)核磁圖(¹HNMR)

產(chǎn)品名稱:5-甲基環(huán)己烷-1,3-二酮

CAS:4341-24-6

分子式:C7H10O2

分子量: 126.15

InChI:InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3

InChIKey: DMIIMPQQPXUKOO-UHFFFAOYSA-N

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

Mass

MS-NW-9862          
5-methyl-1,3-cyclohexanedione
C7H10O2             (Mass of molecular ion:    126)

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

      15.0       1.7
      18.0       1.7
      26.0       1.3
      27.0       8.1
      28.0       7.2
      29.0       5.2
      38.0       1.6
      39.0      14.4
      40.0       4.7
      41.0      41.7
      42.0      56.6
      43.0      27.4
      51.0       1.1
      53.0       2.1
      54.0       1.1
      55.0      10.3
      56.0      73.8
      57.0       3.5
      68.0       1.0
      69.0     100.0
      70.0       7.3
      83.0      10.7
      84.0      21.5
      85.0       1.2
      97.0       3.6
      98.0      51.0
      99.0       3.6
     126.0      37.7
     127.0       4.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₀ O₂	0.033 g : 0.5 ml CDCl₃
5-methyl-1,3-cyclohexanedione

    Assign.     Shift(ppm)

      A            11.30
      B             5.483
      C             3.385
      D             2.720
      E             2.442
      F             2.361
      G             2.25
      J             2.124
      K             1.11
      L             1.088
     
     ASSIGNED BY C-H COSY.
     J(D,F)=-15.4HZ
     J(D,G)=3.7HZ
     J(E,J)=-16.9HZ
     J(E,G)=4.0HZ
     J(G,J)=11.4HZ

     Hz     ppm     Int.

   4514.32  11.296    264
   2191.40   5.484    581
   1352.87   3.386    115
   1082.33   2.709     36
   1078.85   2.700     36
    987.63   2.472    233
    983.60   2.462    282
    970.78   2.430    290
    966.57   2.419    316
    956.13   2.393     37
    945.69   2.367     40
    930.49   2.329     34
    915.47   2.291     33
    913.45   2.286     31
    908.69   2.274     54
    904.84   2.265     89
    901.73   2.257     66
    898.43   2.249    106
    893.85   2.237     81
    892.02   2.233     75
    887.44   2.221     70
    883.41   2.211     44
    881.40   2.206     31
    860.88   2.155    328
    849.53   2.126    163
    844.03   2.112    257
    833.04   2.085    167
    446.38   1.117    118
    438.13   1.097   1000
    431.72   1.081    918

in CDCl3