6-Amino-3,4-methylenedioxyacetophenone(28657-75-2) 13C NMR
Product Name6-Amino-3,4-methylenedioxyacetophenone
CAS28657-75-2
Molecular FormulaC9H9NO3
Molecular Weight179.17
InChIInChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
InChIKey DWTHYSZSRJOMSC-UHFFFAOYSA-N
SmilesC(=O)(C1=C(N)C=C2OCOC2=C1)C
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MassMS2014-05011CW 6-acetyl-1,3-benzodioxol-5-amine C9H9NO3 (Mass of molecular ion: 179)
Source Temperature: 250 °C Sample Temperature: 25 °C Direct, 70 eV
18.0 2.6 28.0 1.4 39.0 2.7 41.0 1.3 43.0 10.3 50.0 2.3 51.0 6.1 52.0 7.7 53.0 3.0 55.0 1.2 57.0 1.2 62.0 1.0 63.0 1.2 65.0 2.1 66.0 1.3 68.0 3.2 69.0 1.6 76.0 2.0 77.0 2.1 78.0 9.3 79.0 4.2 80.0 6.2 81.0 1.4 81.5 2.4 82.0 2.3 89.5 2.6 92.0 1.4 94.0 2.1 106.0 12.8 107.0 1.4 108.0 1.3 109.0 3.5 120.0 2.4 121.0 2.1 134.0 2.0 136.0 44.3 137.0 3.8 148.0 1.5 149.0 1.0 150.0 4.5 164.0 96.8 165.0 12.0 166.0 1.3 178.0 1.7 179.0 100.0 180.0 13.9 181.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H9 N O3 0.037 g : 0.5 ml CDCl3 6-acetyl-1,3-benzodioxol-5-amine 
Assign. Shift(ppm)
A 7.072 B 6.45 C 6.133 D 5.901 E 2.472
Hz ppm Int.2826.54 7.073 313 2577.03 6.449 30 2451.66 6.135 324 2358.52 5.902 696 988.28 2.473 1000
in CDCl3
KBr disc
nujol mull
