61826-55-9

蒎酮酸(61826-55-9)質譜(MS)

產(chǎn)品名稱:蒎酮酸

CAS:61826-55-9

分子式:C10H16O3

分子量: 184.23

InChI:InChI=1/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/s3

InChIKey: SIZDUQQDBXJXLQ-WWXSATIUNA-N

Smiles:[C@H]1(CC(O)=O)C[C@@H](C(C)=O)C1(C)C |&1:0,6,r|

¹HNMR

¹³CNMR

Raman

Mass

MS-IW-6204          
cis-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid
C10H16O3            (Mass of molecular ion:    184)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.9
      18.0       1.2
      27.0       7.8
      28.0       1.9
      29.0       5.2
      39.0       9.1
      40.0       1.7
      41.0      27.2
      42.0       3.1
      43.0      63.1
      44.0       1.7
      45.0       2.4
      51.0       1.5
      53.0       6.7
      54.0       1.7
      55.0      26.1
      56.0       6.3
      57.0       2.1
      58.0       2.4
      59.0       6.3
      65.0       1.3
      67.0       6.8
      68.0      21.8
      69.0      82.8
      70.0       7.5
      71.0      77.0
      72.0       8.3
      73.0       1.3
      77.0       2.0
      79.0       3.6
      80.0       1.9
      81.0      14.5
      82.0       4.0
      83.0     100.0
      84.0       6.6
      85.0       2.4
      86.0       1.7
      91.0       1.2
      93.0       1.1
      95.0      10.6
      96.0      21.5
      97.0       3.7
      98.0      52.4
      99.0       7.6
     105.0       1.7
     106.0       2.3
     107.0       7.3
     108.0       2.3
     109.0      11.0
     110.0       1.1
     111.0       1.9
     113.0       1.5
     114.0      26.0
     115.0       2.7
     120.0       1.2
     121.0       2.6
     122.0       1.2
     123.0      10.5
     124.0      12.3
     125.0      26.5
     126.0       3.1
     127.0       3.3
     138.0       2.5
     141.0       1.6
     151.0       2.5
     166.0      12.4
     167.0       2.7
     169.0       5.4
     184.0       3.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₆ O₃	0.030 g : 0.5 ml CDCl₃
cis-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid

    Assign.     Shift(ppm)

      A            11.
      B             2.894
      C             2.38
      D             2.32
      E             2.055
      F             1.99
      G             1.96
      J     *1      1.333
      K     *1      0.878

     Hz     ppm     Int.

   1165.67   2.917     69
   1158.16   2.898     84
   1155.78   2.892     80
   1148.09   2.873     76
    960.16   2.403     38
    956.68   2.394     54
    954.66   2.389     79
    952.65   2.384     48
    950.82   2.380     50
    949.54   2.376     61
    947.70   2.372     56
    944.04   2.363    143
    942.03   2.358     91
    939.64   2.352     60
    937.08   2.345     81
    931.58   2.331    103
    926.27   2.318     31
    921.51   2.306     77
    914.18   2.288     54
    821.32   2.056   1000
    807.40   2.021     51
    805.75   2.017     65
    796.04   1.992     91
    789.63   1.976     56
    786.15   1.968     64
    781.94   1.957     88
    778.27   1.948     37
    774.24   1.938     50
    770.40   1.928     44
    533.20   1.335    844
    351.13   0.879    752

in CDCl3