1,3-金剛烷二甲酸(39269-10-8)紅外圖譜(IR2)

產(chǎn)品名稱:1,3-金剛烷二甲酸

CAS:39269-10-8

分子式:C12H16O4

分子量: 224.25

InChI:InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)

InChIKey: PAVQGHWQOQZQEH-UHFFFAOYSA-N

Smiles:C12(C(O)=O)CC3CC(CC(C(O)=O)(C3)C1)C2

Mass

MS-IW-8179          
1,3-adamantanedicarboxylic acid
C12H16O4            (Mass of molecular ion:    224)

   Source Temperature: 170 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       4.1
      27.0       1.0
      28.0       4.8
      39.0       2.4
      41.0       3.3
      43.0       1.1
      44.0       1.0
      51.0       1.1
      53.0       1.3
      55.0       2.6
      56.0       1.7
      65.0       2.0
      67.0       1.6
      77.0       4.4
      78.0       1.6
      79.0       7.4
      80.0       1.1
      81.0       1.4
      86.0       1.1
      91.0      10.3
      92.0       3.6
      93.0       7.8
     105.0       4.7
     106.0       1.0
     107.0       2.4
     115.0       2.1
     117.0       3.9
     119.0       2.0
     123.0       5.0
     131.0       1.8
     132.0       2.1
     133.0      19.2
     134.0       3.6
     135.0       4.8
     136.0       1.2
     137.0       1.7
     151.0       2.4
     160.0       1.4
     161.0      14.7
     162.0       1.9
     178.0       2.7
     179.0     100.0
     180.0      12.8
     181.0       1.2
     224.0      10.6
     225.0       1.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₆ O₄	0.040 g : 0.5 ml DMSO-d₆
1,3-adamantanedicarboxylic acid

    Assign.     Shift(ppm)

      A            12.1
      B             2.061
      C             1.850
      D     *1      1.77
      E     *1      1.713
      F             1.616

     Hz     ppm     Int.

   4844.57  12.123     47
    823.88   2.062    461
    739.63   1.851   1000
    727.35   1.820     39
    725.52   1.816     36
    724.79   1.814     36
    724.42   1.813     36
    724.06   1.812     36
    715.45   1.791    463
    703.18   1.760    980
    688.34   1.723    975
    676.43   1.693    440
    670.21   1.677     91
    661.41   1.655     41
    659.95   1.652     40
    655.37   1.640     51
    655.00   1.639     52
    646.21   1.617    565

in DMSO-d6