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2861-28-1

胡椒乙酸(2861-28-1)紅外圖譜(IR1)

產(chǎn)品名稱:胡椒乙酸

CAS:2861-28-1

分子式:C9H8O4

分子量: 180.16

InChI:InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

InChIKey: ODVLMCWNGKLROU-UHFFFAOYSA-N

Smiles:O1C2=CC=C(CC(O)=O)C=C2OC1

  • 圖譜
    Mass 

    MS-IW-2681          
(1,3-benzodioxol-5-yl)acetic acid
C9H8O4              (Mass of molecular ion:    180)


       Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV


          18.0       4.1
      27.0       1.1
      38.0       1.4
      39.0       3.0
      44.0       1.0
      45.0       1.2
      50.0       4.2
      51.0      13.9
      52.0       1.6
      53.0       1.9
      63.0       1.4
      65.0       1.7
      67.0       3.2
      74.0       1.1
      75.0       1.2
      76.0       1.9
      77.0      20.1
      78.0       2.9
      79.0       3.7
     105.0       7.9
     106.0       1.3
     134.0       1.0
     135.0     100.0
     136.0       9.0
     179.0       1.5
     180.0      38.1
     181.0       3.9

400 MHz in CDCl3

  • 圖譜

    1H NMR 399.65 MHz
    C9 H8 O4 0.040 g : 0.5 ml CDCl3
    (1,3-benzodioxol-5-yl)acetic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            11.
      B             6.771
      C             6.759
      D             6.712
      E             5.938
      F             3.552
  

         Hz     ppm     Int.


       2707.38   6.775    187
   2705.55   6.770    288
   2697.31   6.750    285
   2685.95   6.721    142
   2684.30   6.717    125
   2678.08   6.702     63
   2676.43   6.697     59
   2373.11   5.938   1000
   1419.54   3.552    409

in CDCl3

  • 圖譜

KBr disc

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nujol mull

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