17768-28-4

1,3-金刚烷二乙酸(17768-28-4)红外图谱(IR1)

产品名称:1,3-金刚烷二乙酸

CAS:17768-28-4

分子式:C14H20O4

分子量: 252.31

InChI:InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)

InChIKey: UTENGZNBNPABQE-UHFFFAOYSA-N

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

Mass

MS-NW-6342          
1,3-adamantanediacetic acid
C14H20O4            (Mass of molecular ion:    252)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.0
      27.0      10.0
      28.0       1.6
      29.0       8.5
      31.0       2.2
      39.0      18.6
      40.0       3.7
      41.0      24.1
      42.0       4.0
      43.0       5.9
      45.0       9.6
      50.0       1.0
      51.0       4.1
      52.0       3.1
      53.0      12.0
      54.0       2.0
      55.0      10.1
      56.0       1.4
      57.0       1.9
      59.0       1.1
      60.0       9.1
      63.0       2.2
      65.0       8.8
      66.0       2.8
      67.0       8.3
      68.0       1.0
      69.0       1.8
      71.0       1.6
      77.0      20.7
      78.0       5.7
      79.0      21.7
      80.0       3.2
      81.0       4.7
      82.0       1.2
      83.0       2.0
      91.0      62.2
      92.0      16.1
      93.0      17.8
      94.0       2.0
      95.0       3.4
      96.0       1.2
     103.0       3.8
     104.0       9.0
     105.0      30.5
     106.0       6.0
     107.0       7.7
     108.0       1.2
     109.0       2.3
     115.0       3.5
     116.0       2.0
     117.0       6.3
     118.0       2.0
     119.0       8.5
     120.0       1.1
     121.0       2.7
     125.0       1.0
     128.0       1.3
     129.0       2.0
     130.0       1.3
     131.0       7.5
     132.0       2.3
     133.0      50.1
     134.0       5.3
     135.0       1.3
     136.0       1.1
     137.0       4.7
     145.0       3.4
     146.0       4.3
     147.0      14.4
     148.0       3.0
     149.0       5.3
     150.0       3.8
     151.0       4.8
     152.0       1.1
     153.0       2.4
     162.0       4.7
     163.0       1.7
     175.0       8.5
     176.0       1.4
     190.0       2.5
     191.0       1.0
     193.0     100.0
     194.0      13.7
     195.0       1.5
     206.0      46.8
     207.0       6.6
     210.0       2.0
     234.0      26.6
     235.0       4.5
     252.0      10.8
     253.0       1.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₂₀ O₄	0.040 g : 0.5 ml DMSO-d₆
1,3-adamantanediacetic acid

    Assign.     Shift(ppm)

      A            11.9
      B             2.0
      C             1.971
      D             1.54
      E     *1      1.51
      F     *1      1.478
      G             1.438

     Hz     ppm     Int.

   4755.55  11.900     31
    794.76   1.989    165
    787.80   1.972   1000
    617.45   1.545    234
    614.89   1.539    227
    607.93   1.522    333
    594.56   1.488    318
    582.29   1.457    138
    574.78   1.439    304

in DMSO-d6