99-36-5

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

    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