88-99-3

鄰苯二甲酸(88-99-3)紅外圖譜(IR1)

產品名稱:鄰苯二甲酸

CAS:88-99-3

分子式:C8H6O4

分子量: 166.13

InChI:InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC=CC=C1C(O)=O

Mass

MS-NW-1792          
phthalic acid
C8H6O4              (Mass of molecular ion:    166)

   Source Temperature: 190 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       2.4
      18.0      11.0
      26.0       1.2
      27.0       2.9
      28.0       3.8
      29.0       1.1
      36.0       1.0
      37.0       9.3
      37.5       2.9
      38.0      13.6
      39.0      18.9
      40.0       1.0
      41.0       1.1
      43.0       1.2
      44.0       2.1
      45.0       6.0
      47.0       2.0
      49.0       5.6
      50.0      49.7
      51.0      17.7
      52.0       7.5
      53.0       5.4
      55.0       1.3
      57.0       1.2
      61.0       2.6
      62.0       1.9
      63.0       4.2
      64.0       3.4
      65.0      30.0
      66.0       3.7
      69.0       1.0
      73.0       5.2
      74.0      20.7
      75.0      14.5
      76.0      70.9
      77.0      35.6
      78.0       4.5
      92.0       5.0
      93.0      16.7
      94.0       4.1
     104.0      74.4
     105.0     100.0
     106.0       7.5
     121.0       9.1
     122.0      98.0
     123.0       8.2
     148.0      17.8
     149.0      19.7
     150.0       1.9
     166.0      13.1
     167.0       1.4

400 MHz in DMSO-d6

90 MHz in DMSO-06

¹H NMR	399.65 MHz
C₈ H₆ O₄	0.039 g : 0.5 ml DMSO-d₆
phthalic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.698
      C             7.601

     Hz     ppm     Int.

   3086.24   7.723     68
   3085.17   7.720     88
   3081.75   7.712    690
   3078.33   7.703    755
   3075.98   7.697    749
   3072.78   7.689    998
   3068.50   7.678    144
   3045.64   7.621    179
   3041.58   7.611   1000
   3038.37   7.603    666
   3036.02   7.597    732
   3032.60   7.589    676
   3029.19   7.580     67
   3028.12   7.577     57

¹H NMR	89.56 MHz
C₈ H₆ O₄	0.034 g : 0.5 ml DMSO-d₆
phthalic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.69
      C             7.60

     Hz     ppm     Int.

   1126.17  12.575     21
    695.90   7.771    145
    693.16   7.740     99
    691.41   7.721    235
    688.87   7.692    319
    686.43   7.665   1000
    683.69   7.634    932
    681.25   7.607    291
    678.71   7.579    270
    676.95   7.559    139
    674.22   7.529    190
    671.78   7.501     54

KBr disc