3-Methylisoquinoline(1125-80-0) Raman
Product Name3-Methylisoquinoline
CAS1125-80-0
Molecular FormulaC10H9N
Molecular Weight143.19
InChIInChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
InChIKey FVVXWRGARUACNW-UHFFFAOYSA-N
SmilesC1C2=C(C=CC=C2)C=C(C)N=1
parameter in cyclohexane-d12
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1H NMR 300 MHz C10 H9 N 5 wt% in cyclohexane-d12 3-methylisoquinoline 
Parameter ppm Hz
D(A) 9.032 D(B) 7.261 D(C) 7.539 D(D) 7.432 D(E) 7.324 D(F) 7.731 D(G) 2.594 J(A,B) 1.04 J(A,C) 0.82 J(A,D) 0.0 J(A,E) 0.09 J(A,F) -0.29 J(A,G) 0.13 J(B,C) -0.35 J(B,D) 0.0 J(B,E) 0.0 J(B,F) 0.90 J(B,G) -0.78 J(C,D) 8.31 J(C,E) 1.15 J(C,F) 0.80 J(C,G) 0.05 J(D,E) 6.91 J(D,F) 1.23 J(D,G) 0.0 J(E,F) 8.25 J(E,G) 0.10 J(F,G) 0.05 BALKAU,F. & HEFFERNAN,M.L. AUST.J.CHEM. 24, 2311 (1971)
Hz ppm Int.2709.62 9.032 275 2324.03 7.747 95 2323.13 7.744 96 2315.88 7.720 110 2314.92 7.716 110 2266.72 7.556 79 2266.01 7.553 79 2258.52 7.528 130 2257.74 7.526 131 2237.63 7.459 82 2236.37 7.455 84 2230.80 7.436 121 2229.48 7.432 148 2228.10 7.427 53 2222.60 7.409 79 2221.28 7.404 73 2204.87 7.350 99 2203.56 7.345 97 2197.99 7.327 72 2196.67 7.322 143 2195.41 7.318 88 2189.84 7.299 59 2188.59 7.295 56 2178.65 7.262 204 2177.93 7.260 202 778.58 2.595 1000 777.86 2.593 999
