Methyl 3-methylbenzoate(99-36-5) MS
Product NameMethyl 3-methylbenzoate
CAS99-36-5
Molecular FormulaC9H10O2
Molecular Weight150.17
InChIInChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
InChIKey CPXCDEMFNPKOEF-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=CC(C)=C1
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MassMS-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
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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
liquid film
4880 A,200 M,liquid
