Methyl anisate(121-98-2) 13C NMR
Product NameMethyl anisate
CAS121-98-2
Molecular FormulaC9H10O3
Molecular Weight166.17
InChIInChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
InChIKey DDIZAANNODHTRB-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=C(OC)C=C1
-
MassMS-KW-0255 methyl anisate C9H10O3 (Mass of molecular ion: 166)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.8 28.0 1.2 38.0 2.1 39.0 1.3 50.0 3.1 51.0 1.7 53.0 1.0 62.0 1.2 63.0 5.3 64.0 7.1 65.0 1.0 74.0 1.3 75.0 1.5 76.0 2.2 77.0 17.6 78.0 1.5 79.0 1.4 92.0 11.3 107.0 12.1 108.0 1.2 135.0 100.0 136.0 9.0 165.0 1.4 166.0 35.1 167.0 3.5
parameter in acetone-d6
400 MHz in CDCl3
-
1H NMR 300 MHz C9 H10 O3 1.0 M in acetone-d6 methyl anisate 
Parameter ppm Hz
D(A) 7.953 D(B) 6.993 J(A,A') 2.20 J(A,B) 8.74 J(A,B') 0.29 J(A',B) 0.29 J(A',B') 8.74 J(B,B') 2.71 D(C) 3.867 D(D) 3.839 SCOTT,K.N. J.MAGN.RESON. 2, 361 (1970)
Hz ppm Int.2393.30 7.978 24 2390.49 7.968 217 2388.44 7.961 72 2383.55 7.945 74 2381.47 7.938 230 2378.66 7.929 27 2105.18 7.017 27 2102.37 7.008 230 2100.29 7.001 74 2095.40 6.985 72 2093.36 6.978 217 2090.55 6.968 24 1160.11 3.867 1000 1151.75 3.839 1000
-
1H NMR 399.65 MHz C9H10O3 0.038 g : 0.5 ml CDCl3 methyl anisate Assign. Shift(ppm)
A 7.989 B 6.909 C *1 3.878 D *1 3.845
Hz ppm Int.3200.93 8.007 41 3198.13 8.000 260 3196.05 7.995 92 3191.29 7.983 96 3189.09 7.978 265 3186.41 7.971 36 2769.05 6.927 42 2766.36 6.920 252 2764.17 6.915 87 2759.40 6.903 88 2757.33 6.898 239 2754.52 6.891 33 1550.18 3.878 1000 1536.87 3.845 919
in CDCl3
KBr disc
nujol mull
