PRECOCENE II(644-06-4) IR1
Product NamePRECOCENE II
CAS644-06-4
Molecular FormulaC13H16O3
Molecular Weight220.26
InChIInChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
InChIKey PTIDGSWTMLSGAH-UHFFFAOYSA-N
SmilesC1(C)(C)OC2=CC(OC)=C(OC)C=C2C=C1
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MassMS-NW-6745 6,7-dimethoxy-2,2-dimethyl-2H-chromene C13H16O3 (Mass of molecular ion: 220)
Source Temperature: 120 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 1.6 27.0 1.1 39.0 2.4 41.0 1.5 43.0 2.8 50.0 1.2 51.0 2.4 53.0 1.4 63.0 1.5 65.0 1.9 69.0 4.1 77.0 3.6 78.0 1.2 79.0 1.0 91.0 3.9 95.0 1.1 102.5 3.2 103.0 1.5 105.0 1.0 110.0 1.8 115.0 1.7 117.0 1.0 119.0 1.6 131.0 1.2 132.0 1.3 144.0 2.1 145.0 1.9 147.0 1.0 160.0 2.2 161.0 7.1 162.0 1.4 173.0 1.6 174.0 1.1 175.0 1.2 189.0 6.6 190.0 3.8 205.0 100.0 206.0 13.4 207.0 1.4 220.0 28.5 221.0 4.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C13 H16 O3 0.042 g : 0.5 ml CDCl3 6,7-dimethoxy-2,2-dimethyl-2H-chromene 
Assign. Shift(ppm)
A 6.526 B 6.409 C 6.226 D 5.472 E *1 3.829 F *1 3.814 G 1.408 J(C,D)=9.7HZ.
Hz ppm Int.584.50 6.527 116 574.00 6.410 92 563.44 6.292 39 563.06 6.287 39 553.31 6.179 51 494.19 5.518 87 484.50 5.410 64 342.94 3.830 483 341.56 3.814 542 126.13 1.409 1000
in CDCl3
KBr disc
nujol mull
