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3-甲基苯甲酸甲酯(99-36-5)Raman光谱

产品名称:3-甲基苯甲酸甲酯

CAS:99-36-5

分子式:C9H10O2

分子量: 150.17

InChI:InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3

InChIKey: CPXCDEMFNPKOEF-UHFFFAOYSA-N

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


  • Mass

    MS-NW-9335          
    methyl m-toluate
    C9H10O2             (Mass of molecular ion:    150)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          39.0       5.2
          41.0       1.4
          50.0       1.5
          51.0       2.7
          62.0       1.5
          63.0       4.9
          64.0       1.5
          65.0      14.3
          77.0       1.4
          89.0       5.4
          90.0       3.5
          91.0      52.1
          92.0       4.3
         105.0       2.2
         119.0     100.0
         120.0       9.0
         135.0       1.2
         149.0       1.6
         150.0      39.3
         151.0       4.1
    

parameter in CDCl3


  • 1H NMR 300 MHz
    C9 H10 O2 5.0 mol% in CCl4
    methyl m-toluate
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.261 D(B) 7.237 D(C) 7.754 D(D) 7.777 J(A,B) 7.56 J(A,C) 1.13 J(A,D) 1.89 J(B,C) 7.87 J(B,D) 0.49 J(C,D) 1.70 D(E) 2.39 D(F) 3.843 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

         Hz     ppm     Int.
    

       2335.34   7.784     38
       2333.68   7.779    113
       2332.88   7.776    115
       2331.53   7.772    125
       2329.47   7.765     72
       2327.47   7.758     30
       2324.71   7.749     54
       2323.21   7.744     50
       2322.61   7.742     63
       2320.91   7.736     41
       2183.71   7.279     21
       2181.80   7.273     20
       2178.14   7.260     97
       2176.74   7.256    185
       2175.99   7.253    171
       2174.33   7.248     78
       2170.08   7.234     78
       2169.37   7.231     85
       2162.46   7.208     21
       2161.81   7.206     20
       1152.90   3.843   1000
        716.99   2.390   1000
    

in CDCl3



liquid film



4880 A,200 M,liquid



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